iterations/neb0_image02_iter5_OUTCAR.out output for 564: 4940072_SO2_t_3990147
Status:
finished
vasp.6.4.1 05Apr23 (build Apr 16 2023 21:42:41) complex
MD_VERSION_INFO: Compiled 2023-04-16T20:12:19-UTC in mrdevlin:/home/medea/data/
build/vasp6.4.1/19212/x86_64/src/src/build/std from svn 19212
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.16 22:23:19
running 128 mpi-ranks, on 3 nodes
distrk: each k-point on 128 cores, 1 groups
distr: one band on NCORE= 16 cores, 8 groups
--------------------------------------------------------------------------------------------------------
INCAR:
GGA = PE
NCORE = 16
NPAR = 8
EDIFFG = -1.0e-02
SYSTEM = 1
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
VOSKOWN = 1
NBLOCK = 1
ISYM = 0
NELM = 200
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.05
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 1.02 0.32 0.73
NWRITE = 2
POTIM = 0.1
IDIPOL = 3
LDIPOL = .TRUE.
SYSTEM = No title
PREC = Accurate
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
ISYM = 0
NELM = 60
ALGO = Fast (Davidson and RMM-DIIS)
IVDW = 12
VDW_S6 = 1.000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
ISPIN = 2
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .TRUE.
ISMEAR = 1
SIGMA = 0.2
LREAL = .FALSE.
LSCALAPACK = .FALSE.
RWIGS = 1.30 0.32 0.73 1.02
NPAR = 128
POTCAR: PAW_PBE Pt 04Feb2005
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE S 06Sep2000
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| You use a magnetic or noncollinear calculation, but did not specify |
| the initial magnetic moment with the MAGMOM tag. Note that a |
| default of 1 will be used for all atoms. This ferromagnetic setup |
| may break the symmetry of the crystal, in particular it may rule |
| out finding an antiferromagnetic solution. Thence, we recommend |
| setting the initial magnetic moment manually or verifying carefully |
| that this magnetic setup is desired. |
| |
-----------------------------------------------------------------------------
POTCAR: PAW_PBE Pt 04Feb2005
VRHFIN =Pt: s1d9
LEXCH = PE
EATOM = 729.1176 eV, 53.5886 Ry
TITEL = PAW_PBE Pt 04Feb2005
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 2.330 partial core radius
POMASS = 195.080; ZVAL = 10.000 mass and valenz
RCORE = 2.600 outmost cutoff radius
RWIGS = 2.750; RWIGS = 1.455 wigner-seitz radius (au A)
ENMAX = 230.283; ENMIN = 172.712 eV
ICORE = 3 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 358.966
DEXC = 0.000
RMAX = 2.658 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 2.761 radius for radial grids
RDEPT = 2.203 core radius for aug-charge
Atomic configuration
16 entries
n l j E occ.
1 0 0.50 -78401.1885 2.0000
2 0 0.50 -13770.7750 2.0000
2 1 1.50 -11931.0468 6.0000
3 0 0.50 -3234.7234 2.0000
3 1 1.50 -2699.2216 6.0000
3 2 2.50 -2119.5714 10.0000
4 0 0.50 -695.1528 2.0000
4 1 1.50 -519.6034 6.0000
4 2 2.50 -306.6786 10.0000
4 3 3.50 -70.1041 14.0000
5 0 0.50 -101.7747 2.0000
5 1 1.50 -55.9873 6.0000
5 2 2.50 -6.1423 9.0000
6 0 0.50 -5.6573 1.0000
6 1 1.50 -6.8029 0.0000
5 3 2.50 -1.3606 0.0000
Description
l E TYP RCUT TYP RCUT
2 -6.1423404 23 2.500
2 -7.5029230 23 2.500
0 -5.6573207 23 2.500
0 0.7416693 23 2.500
1 -2.7211652 23 2.600
1 20.4087390 23 2.600
3 -1.3605826 23 2.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 2 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 6
number of lm-projection operators is LMMAX = 18
POTCAR: PAW_PBE H 15Jun2001
VRHFIN =H: ultrasoft test
LEXCH = PE
EATOM = 12.4884 eV, 0.9179 Ry
TITEL = PAW_PBE H 15Jun2001
LULTRA = F use ultrasoft PP ?
IUNSCR = 0 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 0.000 partial core radius
POMASS = 1.000; ZVAL = 1.000 mass and valenz
RCORE = 1.100 outmost cutoff radius
RWIGS = 0.700; RWIGS = 0.370 wigner-seitz radius (au A)
ENMAX = 250.000; ENMIN = 200.000 eV
RCLOC = 0.701 cutoff for local pot
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 400.000
RMAX = 1.123 core radius for proj-oper
RAUG = 1.200 factor for augmentation sphere
RDEP = 1.112 radius for radial grids
RDEPT = 0.926 core radius for aug-charge
Atomic configuration
2 entries
n l j E occ.
1 0 0.50 -6.4927 1.0000
2 1 0.50 -3.4015 0.0000
Description
l E TYP RCUT TYP RCUT
0 -6.4927494 23 1.100
0 6.8029130 23 1.100
1 -4.0817478 23 1.100
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
POTCAR: PAW_PBE O 08Apr2002
VRHFIN =O: s2p4
LEXCH = PE
EATOM = 432.3788 eV, 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.200 partial core radius
POMASS = 16.000; ZVAL = 6.000 mass and valenz
RCORE = 1.520 outmost cutoff radius
RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A)
ENMAX = 400.000; ENMIN = 300.000 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 605.392
DEXC = 0.000
RMAX = 1.553 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.550 radius for radial grids
RDEPT = 1.329 core radius for aug-charge
Atomic configuration
4 entries
n l j E occ.
1 0 0.50 -514.6923 2.0000
2 0 0.50 -23.9615 2.0000
2 1 0.50 -9.0305 4.0000
3 2 1.50 -9.5241 0.0000
Description
l E TYP RCUT TYP RCUT
0 -23.9615318 23 1.200
0 -9.5240782 23 1.200
1 -9.0304911 23 1.520
1 8.1634956 23 1.520
2 -9.5240782 7 1.500
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE S 06Sep2000
VRHFIN =S : s2p4
LEXCH = PE
EATOM = 276.8230 eV, 20.3459 Ry
TITEL = PAW_PBE S 06Sep2000
LULTRA = F use ultrasoft PP ?
IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no
RPACOR = 1.500 partial core radius
POMASS = 32.066; ZVAL = 6.000 mass and valenz
RCORE = 1.900 outmost cutoff radius
RWIGS = 2.200; RWIGS = 1.164 wigner-seitz radius (au A)
ENMAX = 258.689; ENMIN = 194.016 eV
ICORE = 2 local potential
LCOR = T correct aug charges
LPAW = T paw PP
EAUG = 335.092
DEXC = 0.000
RMAX = 1.942 core radius for proj-oper
RAUG = 1.300 factor for augmentation sphere
RDEP = 1.954 radius for radial grids
RDEPT = 1.744 core radius for aug-charge
Atomic configuration
6 entries
n l j E occ.
1 0 0.50 -2405.8406 2.0000
2 0 0.50 -211.7007 2.0000
2 1 1.50 -156.4958 6.0000
3 0 0.50 -17.2562 2.0000
3 1 0.50 -7.0085 4.0000
3 2 1.50 -6.8029 0.0000
Description
l E TYP RCUT TYP RCUT
0 -17.2561641 23 1.900
0 -15.8743224 23 1.900
1 -7.0085400 23 1.900
1 -2.7779785 23 1.900
2 -6.8029130 23 1.900
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
-----------------------------------------------------------------------------
| |
| ----> ADVICE to this user running VASP <---- |
| |
| You have a (more or less) 'large supercell' and for larger cells it |
| might be more efficient to use real-space projection operators. |
| Therefore, try LREAL= Auto in the INCAR file. |
| Mind: For very accurate calculation, you might also keep the |
| reciprocal projection scheme (i.e. LREAL=.FALSE.). |
| |
-----------------------------------------------------------------------------
PAW_PBE Pt 04Feb2005 :
energy of atom 1 EATOM= -729.1176
kinetic energy error for atom= 0.0056 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 2 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE S 06Sep2000 :
energy of atom 4 EATOM= -276.8230
kinetic energy error for atom= 0.0046 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.663 0.664 0.001- 11 2.77 3 2.77 2 2.77 10 2.77 7 2.77 5 2.77 17 2.78 18 2.78
19 2.78
2 0.413 0.914 0.001- 4 2.77 3 2.77 1 2.77 11 2.77 8 2.77 15 2.77 23 2.78 21 2.78
19 2.78
3 0.413 0.664 0.001- 2 2.77 1 2.77 7 2.77 14 2.77 12 2.77 4 2.77 25 2.78 26 2.78
19 2.78
4 0.163 0.914 0.001- 8 2.77 2 2.77 6 2.77 9 2.77 3 2.77 12 2.77 23 2.78 32 2.78
26 2.78
5 0.913 0.414 0.001- 7 2.77 6 2.77 8 2.77 16 2.77 1 2.77 10 2.77 18 2.78 24 2.78
20 2.78
6 0.913 0.164 0.001- 9 2.77 13 2.77 5 2.77 8 2.77 4 2.77 7 2.77 29 2.78 32 2.78
24 2.78
7 0.663 0.414 0.001- 5 2.77 14 2.77 6 2.77 3 2.77 1 2.77 13 2.77 18 2.78 29 2.78
25 2.78
8 0.163 0.164 0.001- 4 2.77 6 2.77 5 2.77 2 2.77 16 2.77 15 2.77 23 2.78 24 2.78
22 2.78
9 0.913 0.914 0.001- 13 2.77 6 2.77 11 2.77 4 2.77 12 2.77 10 2.77 32 2.78 30 2.78
28 2.78
10 0.913 0.664 0.001- 11 2.77 1 2.77 12 2.77 9 2.77 16 2.77 5 2.77 17 2.78 28 2.78
20 2.78
11 0.663 0.914 0.001- 10 2.77 1 2.77 15 2.77 13 2.77 2 2.77 9 2.77 21 2.78 30 2.78
17 2.78
12 0.163 0.664 0.001- 16 2.77 10 2.77 3 2.77 9 2.77 14 2.77 4 2.77 28 2.78 26 2.78
27 2.78
13 0.663 0.164 0.001- 9 2.77 6 2.77 11 2.77 15 2.77 7 2.77 14 2.77 29 2.78 30 2.78
31 2.78
14 0.413 0.414 0.001- 7 2.77 3 2.77 15 2.77 13 2.77 16 2.77 12 2.77 25 2.78 31 2.78
27 2.78
15 0.413 0.164 0.001- 11 2.77 13 2.77 14 2.77 2 2.77 16 2.77 8 2.77 21 2.78 31 2.78
22 2.78
16 0.163 0.414 0.001- 12 2.77 15 2.77 5 2.77 8 2.77 14 2.77 10 2.77 22 2.78 20 2.78
27 2.78
17 0.746 0.747 0.079- 40 2.76 38 2.76 36 2.77 18 2.77 19 2.77 28 2.77 21 2.77 20 2.77
30 2.77 1 2.78 10 2.78 11 2.78
18 0.746 0.497 0.079- 36 2.76 41 2.76 44 2.77 17 2.77 24 2.77 19 2.77 29 2.77 25 2.77
20 2.77 5 2.78 1 2.78 7 2.78
19 0.496 0.747 0.079- 38 2.76 45 2.76 21 2.77 17 2.77 23 2.77 18 2.77 25 2.77 26 2.77
41 2.77 3 2.78 1 2.78 2 2.78
20 0.996 0.497 0.079- 36 2.76 27 2.77 28 2.77 22 2.77 24 2.77 17 2.77 18 2.77 16 2.78
10 2.78 5 2.78 34 2.78 35 2.78
21 0.496 0.997 0.079- 39 2.76 37 2.76 38 2.77 23 2.77 19 2.77 31 2.77 17 2.77 30 2.77
22 2.77 2 2.78 15 2.78 11 2.78
22 0.246 0.247 0.079- 39 2.77 27 2.77 24 2.77 20 2.77 31 2.77 23 2.77 21 2.77 35 2.77
33 2.77 16 2.78 15 2.78 8 2.78
23 0.246 0.997 0.079- 46 2.76 39 2.76 45 2.77 21 2.77 19 2.77 24 2.77 32 2.77 26 2.77
22 2.77 2 2.78 8 2.78 4 2.78
24 0.996 0.247 0.079- 44 2.76 46 2.76 22 2.77 20 2.77 18 2.77 23 2.77 29 2.77 32 2.77
5 2.78 8 2.78 6 2.78 35 2.78
25 0.496 0.497 0.079- 41 2.76 42 2.77 26 2.77 43 2.77 19 2.77 31 2.77 27 2.77 29 2.77
18 2.77 14 2.78 3 2.78 7 2.78
26 0.246 0.747 0.079- 45 2.76 47 2.77 25 2.77 32 2.77 28 2.77 27 2.77 19 2.77 23 2.77
43 2.77 12 2.78 3 2.78 4 2.78
27 0.246 0.497 0.079- 20 2.77 28 2.77 43 2.77 22 2.77 31 2.77 26 2.77 25 2.77 34 2.78
16 2.78 12 2.78 14 2.78 33 2.78
28 0.996 0.747 0.079- 40 2.76 47 2.76 20 2.77 27 2.77 26 2.77 17 2.77 32 2.77 30 2.77
12 2.78 10 2.78 9 2.78 34 2.78
29 0.746 0.247 0.079- 42 2.76 44 2.76 48 2.77 30 2.77 18 2.77 25 2.77 32 2.77 31 2.77
24 2.77 13 2.78 6 2.78 7 2.78
30 0.746 0.997 0.079- 37 2.76 40 2.77 48 2.77 32 2.77 29 2.77 21 2.77 17 2.77 31 2.77
28 2.77 9 2.78 11 2.78 13 2.78
31 0.496 0.247 0.079- 42 2.76 37 2.77 22 2.77 27 2.77 25 2.77 21 2.77 30 2.77 29 2.77
15 2.78 14 2.78 13 2.78 33 2.78
32 0.996 0.997 0.079- 46 2.76 48 2.76 47 2.77 26 2.77 30 2.77 23 2.77 29 2.77 28 2.77
24 2.77 9 2.78 4 2.78 6 2.78
33 0.329 0.330 0.157- 35 2.76 34 2.76 43 2.77 22 2.77 39 2.77 37 2.78 31 2.78 42 2.78
27 2.78 49 2.79 50 2.80 51 2.81
34 0.080 0.580 0.157- 33 2.76 35 2.76 43 2.77 47 2.77 27 2.78 40 2.78 36 2.78 20 2.78
28 2.78 55 2.79 53 2.80 51 2.82
35 0.080 0.330 0.157- 33 2.76 34 2.76 36 2.77 39 2.77 22 2.77 44 2.78 20 2.78 46 2.78
24 2.78 58 2.80 57 2.80 51 2.80
36 0.830 0.580 0.157- 18 2.76 20 2.76 17 2.77 41 2.77 38 2.77 44 2.77 35 2.77 40 2.78
34 2.78 55 2.79 64 2.81 58 2.81
37 0.580 0.080 0.157- 30 2.76 21 2.76 31 2.77 42 2.77 48 2.77 40 2.77 38 2.78 39 2.78
33 2.78 50 2.79 52 2.81 56 2.81
38 0.580 0.830 0.157- 17 2.76 19 2.76 21 2.77 36 2.77 39 2.77 40 2.77 45 2.77 41 2.77
37 2.78 56 2.80 61 2.80 64 2.81
39 0.330 0.080 0.157- 23 2.76 21 2.76 22 2.77 45 2.77 38 2.77 35 2.77 46 2.77 33 2.77
37 2.78 50 2.80 57 2.80 61 2.81
40 0.830 0.830 0.157- 28 2.76 17 2.76 30 2.77 47 2.77 37 2.77 48 2.77 38 2.77 36 2.78
34 2.78 55 2.80 54 2.80 56 2.81
41 0.580 0.580 0.157- 25 2.76 18 2.76 42 2.77 36 2.77 43 2.77 19 2.77 44 2.77 38 2.77
45 2.77 64 2.80 62 2.80 60 2.81
42 0.580 0.330 0.157- 29 2.76 31 2.76 25 2.77 41 2.77 48 2.77 37 2.77 44 2.77 43 2.78
33 2.78 49 2.78 60 2.82 52 2.82
43 0.329 0.580 0.157- 34 2.77 45 2.77 47 2.77 27 2.77 41 2.77 25 2.77 33 2.77 26 2.77
42 2.78 49 2.80 53 2.80 62 2.81
44 0.830 0.330 0.157- 24 2.76 29 2.76 46 2.77 48 2.77 18 2.77 42 2.77 36 2.77 41 2.77
35 2.78 58 2.80 60 2.81 59 2.81
45 0.330 0.830 0.157- 26 2.76 19 2.76 43 2.77 23 2.77 39 2.77 47 2.77 38 2.77 46 2.77
41 2.77 63 2.80 61 2.80 62 2.82
46 0.079 0.080 0.157- 32 2.76 23 2.76 24 2.76 44 2.77 48 2.77 47 2.77 39 2.77 45 2.77
35 2.78 57 2.80 59 2.81 63 2.81
47 0.079 0.830 0.157- 28 2.76 26 2.77 40 2.77 43 2.77 34 2.77 32 2.77 48 2.77 45 2.77
46 2.77 53 2.80 54 2.80 63 2.80
48 0.830 0.080 0.157- 32 2.76 30 2.77 46 2.77 44 2.77 42 2.77 29 2.77 37 2.77 40 2.77
47 2.77 54 2.80 59 2.80 52 2.81
49 0.416 0.412 0.236- 60 2.76 52 2.76 62 2.78 42 2.78 50 2.79 33 2.79 43 2.80 51 2.80
53 2.80
50 0.415 0.161 0.236- 56 2.75 61 2.76 52 2.77 57 2.78 51 2.78 49 2.79 37 2.79 39 2.80
33 2.80
51 0.163 0.411 0.237- 57 2.77 58 2.78 50 2.78 55 2.80 49 2.80 53 2.80 35 2.80 33 2.81
34 2.82
52 0.664 0.162 0.236- 54 2.76 49 2.76 59 2.77 56 2.77 50 2.77 60 2.78 48 2.81 37 2.81
42 2.82
53 0.163 0.664 0.236- 68 2.75 63 2.76 54 2.77 62 2.78 55 2.79 34 2.80 47 2.80 43 2.80
51 2.80 49 2.80
54 0.912 0.913 0.236- 52 2.76 59 2.77 53 2.77 56 2.77 55 2.78 63 2.78 48 2.80 40 2.80
47 2.80
55 0.911 0.664 0.236- 56 2.75 64 2.76 54 2.78 58 2.78 36 2.79 53 2.79 34 2.79 51 2.80
40 2.80
56 0.663 0.912 0.236- 50 2.75 55 2.75 54 2.77 61 2.77 52 2.77 64 2.77 38 2.80 40 2.81
37 2.81
57 0.164 0.161 0.236- 63 2.75 59 2.77 61 2.77 51 2.77 50 2.78 58 2.79 46 2.80 39 2.80
35 2.80
58 0.912 0.412 0.236- 60 2.75 59 2.76 64 2.77 51 2.78 55 2.78 57 2.79 44 2.80 35 2.80
36 2.81
59 0.913 0.162 0.236- 58 2.76 57 2.77 54 2.77 60 2.77 52 2.77 63 2.77 48 2.80 46 2.81
44 2.81
60 0.664 0.412 0.236- 58 2.75 49 2.76 59 2.77 64 2.77 62 2.77 52 2.78 44 2.81 41 2.81
42 2.82
61 0.414 0.912 0.236- 62 2.76 50 2.76 64 2.77 57 2.77 63 2.77 56 2.77 38 2.80 45 2.80
39 2.81
62 0.414 0.663 0.237- 66 2.59 64 2.76 61 2.76 60 2.77 63 2.78 49 2.78 53 2.78 41 2.80
43 2.81 45 2.82
63 0.164 0.913 0.236- 57 2.75 53 2.76 61 2.77 59 2.77 62 2.78 54 2.78 45 2.80 47 2.80
46 2.81
64 0.663 0.663 0.236- 55 2.76 62 2.76 61 2.77 58 2.77 60 2.77 56 2.77 41 2.80 36 2.81
38 2.81
65 0.542 0.346 0.323- 69 1.58 66 1.94
66 0.427 0.547 0.315- 69 0.91 65 1.94 67 2.40 62 2.59
67 0.252 0.481 0.324- 70 0.96 68 1.46 66 2.40
68 0.111 0.600 0.323- 70 0.96 67 1.46 53 2.75
69 0.421 0.494 0.338- 66 0.91 65 1.58
70 0.161 0.504 0.314- 67 0.96 68 0.96
71 0.588 0.412 0.383-
72 0.298 0.548 0.396-
73 0.451 0.450 0.392-
IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 3092.6661
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
position of ions in fractional coordinates (direct lattice)
0.662583330 0.663919970 0.001178550
0.412584390 0.913909980 0.001172600
0.412592550 0.663913530 0.001182220
0.162587710 0.913926440 0.001166880
0.912587110 0.413900940 0.001178210
0.912585840 0.163911350 0.001170780
0.662591340 0.413912230 0.001170690
0.162578760 0.163908860 0.001174580
0.912580930 0.913928090 0.001178090
0.912578200 0.663921610 0.001177770
0.662584620 0.913911470 0.001175350
0.162584100 0.663915660 0.001179620
0.662600170 0.163903110 0.001173350
0.412597440 0.413910210 0.001180090
0.412594840 0.163908590 0.001179840
0.162587720 0.413911170 0.001175150
0.745931530 0.747217900 0.079224540
0.745930090 0.497239070 0.079219030
0.495929950 0.747234140 0.079235890
0.995975720 0.497237420 0.079250790
0.495917080 0.997227070 0.079223860
0.245907860 0.247282460 0.079242810
0.245940600 0.997236850 0.079214270
0.995963420 0.247285050 0.079247130
0.495898710 0.497248380 0.079229860
0.245921110 0.747224030 0.079232400
0.245891490 0.497232290 0.079257030
0.995961650 0.747166750 0.079237650
0.745926430 0.247232730 0.079220740
0.745926460 0.997234070 0.079225400
0.495862460 0.247264960 0.079238190
0.995940760 0.997200830 0.079227550
0.329149410 0.330212990 0.157341960
0.079993770 0.579682440 0.157489010
0.080032840 0.330333920 0.157387410
0.829529100 0.579785790 0.156843470
0.579818740 0.080095290 0.156792140
0.579693940 0.829843350 0.156870240
0.329619980 0.079730730 0.156835760
0.829623850 0.830061240 0.156748360
0.579676380 0.579646460 0.156926930
0.579853770 0.329835850 0.156730090
0.329422430 0.580189730 0.157167680
0.829818480 0.329679900 0.156799700
0.329505630 0.829912810 0.156871180
0.079295300 0.080067390 0.156721680
0.079476600 0.829857410 0.156933090
0.829616940 0.080103160 0.156916490
0.415762570 0.411519340 0.235739610
0.414653650 0.160577970 0.235924040
0.163183090 0.411404290 0.237193710
0.663827460 0.162017250 0.236431500
0.162791400 0.664351220 0.236283210
0.912452750 0.913353890 0.236059490
0.911149770 0.663648360 0.235827020
0.663215270 0.912431140 0.236159580
0.163536710 0.160956960 0.235973850
0.912082850 0.412422990 0.236061880
0.913413040 0.162389980 0.236259520
0.664073570 0.412308500 0.236450740
0.413645680 0.911985110 0.236192010
0.414394800 0.662786150 0.236523580
0.163593880 0.912888670 0.236096260
0.663138390 0.662513000 0.236283670
0.542484860 0.346417660 0.322658060
0.426622360 0.546875390 0.315271120
0.252253110 0.480531970 0.324197330
0.111233010 0.600257350 0.322828030
0.421113330 0.494368770 0.338403120
0.161134500 0.503674010 0.314056800
0.587586030 0.411605360 0.383065160
0.297725030 0.548068240 0.395566610
0.450745530 0.449550180 0.392359360
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
73 73
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 3 3 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.030065515 -0.017358332 0.000000000 0.333333333 0.000000000 0.000000000
0.000000000 0.034716666 0.000000000 0.000000000 0.333333333 0.000000000
0.000000000 0.000000000 0.034420551 0.000000000 0.000000000 1.000000000
Length of vectors
0.034716666 0.034716666 0.034420551
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 5 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.333333 0.000000 0.000000 2.000000
0.333333 0.333333 0.000000 2.000000
0.000000 0.333333 0.000000 2.000000
-0.333333 0.333333 0.000000 2.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
0.030066 -0.017358 0.000000 2.000000
0.030066 0.017358 0.000000 2.000000
0.000000 0.034717 0.000000 2.000000
-0.030066 0.052075 0.000000 2.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 5 k-points in BZ NKDIM = 5 number of bands NBANDS= 448
number of dos NEDOS = 301 number of ions NIONS = 73
non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18
total plane-waves NPLWV = 995328
max r-space proj IRMAX = 1 max aug-charges IRDMAX= 156123
dimension x,y,z NGX = 72 NGY = 72 NGZ = 192
dimension x,y,z NGXF= 144 NGYF= 144 NGZF= 384
support grid NGXF= 288 NGYF= 288 NGZF= 768
ions per type = 64 4 4 1
NGX,Y,Z is equivalent to a cutoff of 10.80, 10.80, 10.99 a.u.
NGXF,Y,Z is equivalent to a cutoff of 21.59, 21.59, 21.97 a.u.
SYSTEM = 1
POSCAR = No title
Startparameter for this run:
NWRITE = 2 write-flag & timer
PREC = accura normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 2 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 18.08 18.08 47.38*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 605.4 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = F real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = 0.00000 0.00000 0.00000 0.00000
Ionic relaxation
EDIFFG = -.1E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 0 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.1000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.63E+47 mass= -0.281E-26a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 10.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 195.08 1.00 16.00 32.07
Ionic Valenz
ZVAL = 10.00 1.00 6.00 6.00
Atomic Wigner-Seitz radii
RWIGS = 1.30 1.02 0.32 0.73
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00
NELECT = 674.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00; METHOD = LEGACY
ISMEAR = 1; SIGMA = 0.05 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 68 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.56E-08 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 42.37 285.90
Fermi-wavevector in a.u.,A,eV,Ry = 0.985183 1.861727 13.205631 0.970586
Thomas-Fermi vector in A = 2.116472
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = T correct potential (dipole corrections)
IDIPOL = 3 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = PE GGA type
LEXCH = 8 internal setting for exchange type
LIBXC = F Libxc
VOSKOWN = 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Optional k-point grid parameters
LKPOINTS_OPT = F use optional k-point grid
KPOINTS_OPT_MODE= 1 mode for optional k-point grid
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
LBONE = F B-component reconstruction in AE one-centre
LVGVCALC = T calculate vGv susceptibility
LVGVAPPL = F apply vGv susceptibility instead of pGv for G=0
Random number generation:
RANDOM_GENERATOR = DEFAULT
PCG_SEED = not used
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
spin polarized calculation
RMM-DIIS sequential band-by-band and
variant of blocked Davidson during initial phase
perform sub-space diagonalisation
before iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 111
reciprocal scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.05
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.03006551 -0.01735833 0.00000000 0.222
0.03006551 0.01735833 0.00000000 0.222
0.00000000 0.03471667 0.00000000 0.222
-0.03006551 0.05207500 0.00000000 0.222
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 0.111
0.33333333 0.00000000 0.00000000 0.222
0.33333333 0.33333333 0.00000000 0.222
0.00000000 0.33333333 0.00000000 0.222
-0.33333333 0.33333333 0.00000000 0.222
position of ions in fractional coordinates (direct lattice)
0.66258333 0.66391997 0.00117855
0.41258439 0.91390998 0.00117260
0.41259255 0.66391353 0.00118222
0.16258771 0.91392644 0.00116688
0.91258711 0.41390094 0.00117821
0.91258584 0.16391135 0.00117078
0.66259134 0.41391223 0.00117069
0.16257876 0.16390886 0.00117458
0.91258093 0.91392809 0.00117809
0.91257820 0.66392161 0.00117777
0.66258462 0.91391147 0.00117535
0.16258410 0.66391566 0.00117962
0.66260017 0.16390311 0.00117335
0.41259744 0.41391021 0.00118009
0.41259484 0.16390859 0.00117984
0.16258772 0.41391117 0.00117515
0.74593153 0.74721790 0.07922454
0.74593009 0.49723907 0.07921903
0.49592995 0.74723414 0.07923589
0.99597572 0.49723742 0.07925079
0.49591708 0.99722707 0.07922386
0.24590786 0.24728246 0.07924281
0.24594060 0.99723685 0.07921427
0.99596342 0.24728505 0.07924713
0.49589871 0.49724838 0.07922986
0.24592111 0.74722403 0.07923240
0.24589149 0.49723229 0.07925703
0.99596165 0.74716675 0.07923765
0.74592643 0.24723273 0.07922074
0.74592646 0.99723407 0.07922540
0.49586246 0.24726496 0.07923819
0.99594076 0.99720083 0.07922755
0.32914941 0.33021299 0.15734196
0.07999377 0.57968244 0.15748901
0.08003284 0.33033392 0.15738741
0.82952910 0.57978579 0.15684347
0.57981874 0.08009529 0.15679214
0.57969394 0.82984335 0.15687024
0.32961998 0.07973073 0.15683576
0.82962385 0.83006124 0.15674836
0.57967638 0.57964646 0.15692693
0.57985377 0.32983585 0.15673009
0.32942243 0.58018973 0.15716768
0.82981848 0.32967990 0.15679970
0.32950563 0.82991281 0.15687118
0.07929530 0.08006739 0.15672168
0.07947660 0.82985741 0.15693309
0.82961694 0.08010316 0.15691649
0.41576257 0.41151934 0.23573961
0.41465365 0.16057797 0.23592404
0.16318309 0.41140429 0.23719371
0.66382746 0.16201725 0.23643150
0.16279140 0.66435122 0.23628321
0.91245275 0.91335389 0.23605949
0.91114977 0.66364836 0.23582702
0.66321527 0.91243114 0.23615958
0.16353671 0.16095696 0.23597385
0.91208285 0.41242299 0.23606188
0.91341304 0.16238998 0.23625952
0.66407357 0.41230850 0.23645074
0.41364568 0.91198511 0.23619201
0.41439480 0.66278615 0.23652358
0.16359388 0.91288867 0.23609626
0.66313839 0.66251300 0.23628367
0.54248486 0.34641766 0.32265806
0.42662236 0.54687539 0.31527112
0.25225311 0.48053197 0.32419733
0.11123301 0.60025735 0.32282803
0.42111333 0.49436877 0.33840312
0.16113450 0.50367401 0.31405680
0.58758603 0.41160536 0.38306516
0.29772503 0.54806824 0.39556661
0.45074553 0.44955018 0.39235936
position of ions in cartesian coordinates (Angst):
11.02640139 6.37465186 0.03423972
9.64049529 8.77494009 0.03406686
8.25474309 6.37459003 0.03434634
6.86889853 8.77509813 0.03390068
12.41220028 3.97408501 0.03422984
11.02638156 1.57380082 0.03401398
9.64058494 3.97419341 0.03401137
2.71111481 1.57377691 0.03412438
15.18400696 8.77511397 0.03422636
13.79807842 6.37466761 0.03421706
12.41223092 8.77495439 0.03414675
5.48293640 6.37461048 0.03427081
8.25476994 1.57372170 0.03408865
6.86891656 3.97417401 0.03428446
5.48301640 1.57377432 0.03427720
4.09708930 3.97418323 0.03414094
12.41223235 7.17443999 2.30166393
11.02647139 4.77425911 2.30150385
9.64058004 7.17459591 2.30199368
13.79869296 4.77424327 2.30242656
11.02626051 9.57491217 2.30164418
4.09715348 2.37429158 2.30219472
8.25485067 9.57500607 2.30136556
12.41295827 2.37431645 2.30232023
8.25445027 4.77434850 2.30181849
6.86870117 7.17449884 2.30189228
5.48255622 4.77419401 2.30260785
15.18400755 7.17394887 2.30204481
9.64053332 2.37381410 2.30155353
13.79812812 9.57497938 2.30168892
6.86827794 2.37412355 2.30206050
16.56982722 9.57466023 2.30175138
5.47976535 3.17055210 4.57116336
4.10032314 5.56584214 4.57543552
2.71850540 3.17171321 4.57248379
12.41091876 5.56683446 4.55668102
6.87239615 0.76903786 4.55518976
11.02720293 7.96777126 4.55745876
4.09644678 0.76553752 4.55645703
13.79935853 7.96986334 4.55391785
9.64005445 5.56549668 4.55910574
8.25720868 3.16693097 4.55338706
6.86852570 5.57071290 4.56610011
11.02767774 3.16543361 4.55540940
8.25377539 7.96843819 4.55748607
1.32298853 0.76876997 4.55314273
5.48142161 7.96790626 4.55928470
9.64192726 0.76911342 4.55880243
6.89075437 3.95121799 6.84880414
5.48737910 1.54179525 6.85416228
4.08979334 3.95011333 6.89104926
8.25792261 1.55561455 6.86890522
5.48764922 6.37879253 6.86459704
15.17940279 8.76960077 6.85809743
13.78072682 6.37204399 6.85134362
12.41101674 8.76074095 6.86100529
2.70537179 1.54543414 6.85560938
12.39841666 3.95989442 6.85816687
11.02711900 1.55919333 6.86390878
9.64812808 3.95879514 6.86946419
9.64159129 8.75645838 6.86194746
8.26847488 6.36376545 6.87158036
6.87430101 8.76513394 6.85916569
11.02475582 6.36114279 6.86461040
7.93482376 3.32614183 9.37399472
7.76149518 5.25084405 9.15938630
5.46050948 4.61384528 9.41871422
4.56072542 5.76339289 9.37893276
7.40934933 4.74669982 9.83142668
4.57857335 4.83604442 9.12410737
8.79622061 3.95204391 11.12896664
6.33903597 5.26229724 11.49216391
7.48942896 4.31637249 11.39898556
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 56231
k-point 2 : 0.3333 0.0000 0.0000 plane waves: 56149
k-point 3 : 0.3333 0.3333 0.0000 plane waves: 56149
k-point 4 : 0.0000 0.3333 0.0000 plane waves: 56149
k-point 5 : -0.3333 0.3333 0.0000 plane waves: 56196
maximum and minimum number of plane-waves per node : 3542 3485
maximum number of plane-waves: 56231
maximum index in each direction:
IXMAX= 18 IYMAX= 18 IZMAX= 47
IXMIN= -18 IYMIN= -18 IZMIN= -47
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 80 to avoid them
WARNING: aliasing errors must be expected set NGY to 80 to avoid them
NGZ is ok and might be reduce to 192
parallel 3D FFT for wavefunctions:
minimum data exchange during FFTs selected (reduces bandwidth)
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 37 NGY = 37 NGZ = 95
(NGX =144 NGY =144 NGZ =384)
gives a total of 130055 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 674.0000000 magnetization 73.0000000
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for augmentation-charges 4661 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.122
Maximum number of real-space cells 4x 4x 2
Maximum number of reciprocal cells 2x 2x 5
--------------------------------------- Ionic step 1 -------------------------------------------
--------------------------------------- Iteration 1( 1) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9008
total energy-change (2. order) : 0.4241672E+04 (-0.2539591E+05)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14440.399601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635432
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404071.84632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28402643
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = -0.00334371
eigenvalues EBANDS = 2468.77904660
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 4241.67157710 eV
energy without entropy = 4241.67492081 energy(sigma->0) = 4241.67269167
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 2) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10992
total energy-change (2. order) :-0.4338313E+04 (-0.3932308E+04)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14440.399601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635432
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404071.84632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28402643
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.00255055
eigenvalues EBANDS = -1869.53969610
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -96.64127135 eV
energy without entropy = -96.64382190 energy(sigma->0) = -96.64212153
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 3) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10272
total energy-change (2. order) :-0.3256395E+03 (-0.3039382E+03)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14440.399601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635432
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404071.84632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28402643
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01265210
eigenvalues EBANDS = -2195.18933526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -422.28080896 eV
energy without entropy = -422.29346105 energy(sigma->0) = -422.28502632
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 4) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10800
total energy-change (2. order) :-0.8718582E+01 (-0.8575862E+01)
number of electron 674.0000000 magnetization 73.0000000
augmentation part 674.0000000 magnetization 73.0000000
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14440.399601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004083 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635432
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404071.84632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28402643
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01928138
eigenvalues EBANDS = -2203.91454627
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -430.99939069 eV
energy without entropy = -431.01867207 energy(sigma->0) = -431.00581782
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 5) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11072
total energy-change (2. order) :-0.2937826E+00 (-0.2930543E+00)
number of electron 674.0000013 magnetization 69.9181786
augmentation part 188.0976226 magnetization 53.0363653
DIPCOR: dipole corrections for dipol
direction 3 min pos 239,
dipolmoment 0.000000 0.000000 -0.000331 electrons x Angstroem
Tr[quadrupol] -14440.399601
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.004083 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10426E+02 rms(broyden)= 0.10426E+02
rms(prec ) = 0.10510E+02
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.65635432
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404071.84632658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.28402643
PAW double counting = 46157.16863514 -44351.31671144
entropy T*S EENTRO = 0.01930733
eigenvalues EBANDS = -2204.20835482
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -431.29317328 eV
energy without entropy = -431.31248061 energy(sigma->0) = -431.29960906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 6) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9671
total energy-change (2. order) : 0.2357542E+02 (-0.1055539E+02)
number of electron 674.0000014 magnetization 68.0739117
augmentation part 200.8203780 magnetization 52.7410304
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 1.687007 electrons x Angstroem
Tr[quadrupol] -14424.049379
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.083259 eV
added-field ion interaction 24.481491 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.86889E+01 rms(broyden)= 0.86877E+01
rms(prec ) = 0.10046E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7229
0.7229
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.05050305
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403135.45658602
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 377.23701650
PAW double counting = 52390.38204473 -50683.23011440
entropy T*S EENTRO = -0.00349636
eigenvalues EBANDS = -3055.64702030
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -407.71775646 eV
energy without entropy = -407.71426010 energy(sigma->0) = -407.71659101
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 7) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11976
total energy-change (2. order) :-0.6174412E+03 (-0.6323038E+02)
number of electron 674.0000013 magnetization 66.7694780
augmentation part 179.7642035 magnetization 50.8794818
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -8.540065 electrons x Angstroem
Tr[quadrupol] -14432.883914
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -2.133636 eV
added-field ion interaction -353.253787 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17851E+02 rms(broyden)= 0.17851E+02
rms(prec ) = 0.24222E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.4444
0.8181 0.0707
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 998.26484766
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403979.09428834
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 369.05710957
PAW double counting = 55098.05201381 -53410.29758538
entropy T*S EENTRO = -0.00121031
eigenvalues EBANDS = -2422.08976958
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -1025.15898623 eV
energy without entropy = -1025.15777592 energy(sigma->0) = -1025.15858279
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 8) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10053
total energy-change (2. order) : 0.4986296E+03 (-0.9610034E+01)
number of electron 674.0000013 magnetization 63.3413049
augmentation part 191.9457973 magnetization 50.6717740
DIPCOR: dipole corrections for dipol
direction 3 min pos 254,
dipolmoment 0.000000 0.000000 -1.669019 electrons x Angstroem
Tr[quadrupol] -14442.893652
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.081493 eV
added-field ion interaction -54.098695 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10850E+02 rms(broyden)= 0.10850E+02
rms(prec ) = 0.12422E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5335
1.2035 0.1986 0.1986
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1299.47208317
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403985.00112649
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.84476621
PAW double counting = 56944.95640162 -55278.29745681
entropy T*S EENTRO = 0.00546917
eigenvalues EBANDS = -2196.45938484
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -526.52935163 eV
energy without entropy = -526.53482080 energy(sigma->0) = -526.53117469
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 9) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10354
total energy-change (2. order) :-0.1033864E+03 (-0.8893891E+01)
number of electron 674.0000014 magnetization 60.0277343
augmentation part 193.7314588 magnetization 42.3098794
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 -4.602386 electrons x Angstroem
Tr[quadrupol] -14427.392392
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.619675 eV
added-field ion interaction -162.910975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12409E+02 rms(broyden)= 0.12409E+02
rms(prec ) = 0.17378E+02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7153
1.9581 0.4882 0.3080 0.1070
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1190.12162102
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403426.95438364
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 375.97371747
PAW double counting = 61185.10788753 -59555.16917836
entropy T*S EENTRO = 0.00846539
eigenvalues EBANDS = -2719.95374348
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -629.91571773 eV
energy without entropy = -629.92418312 energy(sigma->0) = -629.91853953
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 10) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10464
total energy-change (2. order) : 0.2106069E+03 (-0.4919112E+01)
number of electron 674.0000014 magnetization 58.6897546
augmentation part 196.4256713 magnetization 43.8678067
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 -5.050810 electrons x Angstroem
Tr[quadrupol] -14475.211664
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.746311 eV
added-field ion interaction -208.923209 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60126E+01 rms(broyden)= 0.60125E+01
rms(prec ) = 0.88792E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6588
1.7211 0.6014 0.6014 0.2597 0.1105
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1143.98275076
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404316.96058376
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 384.11581089
PAW double counting = 64809.59882914 -63195.05628556
entropy T*S EENTRO = -0.01217846
eigenvalues EBANDS = -1565.92708971
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -419.30885037 eV
energy without entropy = -419.29667190 energy(sigma->0) = -419.30479088
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 11) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10455
total energy-change (2. order) : 0.5842031E+02 (-0.2952361E+01)
number of electron 674.0000014 magnetization 57.4009283
augmentation part 200.8702027 magnetization 42.0693391
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -2.371771 electrons x Angstroem
Tr[quadrupol] -14468.243584
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.164567 eV
added-field ion interaction -119.335987 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.32532E+01 rms(broyden)= 0.32524E+01
rms(prec ) = 0.34945E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6424
1.8175 0.6447 0.6447 0.1104 0.3980 0.2393
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1234.15171627
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -404081.12859016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 385.23579203
PAW double counting = 63743.10707245 -62119.05974442
entropy T*S EENTRO = -0.00358019
eigenvalues EBANDS = -1844.14110002
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.88853770 eV
energy without entropy = -360.88495751 energy(sigma->0) = -360.88734431
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 12) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10267
total energy-change (2. order) : 0.1820342E+01 (-0.9332139E+00)
number of electron 674.0000014 magnetization 56.0826873
augmentation part 201.4551452 magnetization 40.2471941
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -1.122899 electrons x Angstroem
Tr[quadrupol] -14459.792256
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.036887 eV
added-field ion interaction -56.498791 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24041E+01 rms(broyden)= 0.24039E+01
rms(prec ) = 0.27942E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6410
1.9796 0.6148 0.6148 0.4543 0.4543 0.1103 0.2586
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1297.11659198
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403896.90014737
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 381.12044775
PAW double counting = 63972.76259144 -62353.04628408
entropy T*S EENTRO = 0.00569504
eigenvalues EBANDS = -2081.07698672
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -359.06819562 eV
energy without entropy = -359.07389066 energy(sigma->0) = -359.07009397
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 13) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10368
total energy-change (2. order) :-0.1345717E+01 (-0.4412895E+00)
number of electron 674.0000014 magnetization 55.2330828
augmentation part 201.3018055 magnetization 39.7145477
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.556617 electrons x Angstroem
Tr[quadrupol] -14453.281733
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.009064 eV
added-field ion interaction -42.952801 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.17090E+01 rms(broyden)= 0.17089E+01
rms(prec ) = 0.17973E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6143
1.9687 0.6705 0.6705 0.4794 0.4794 0.1103 0.2844 0.2509
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1310.69040586
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403808.29785337
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 378.28765752
PAW double counting = 64336.29547809 -62720.16017422
entropy T*S EENTRO = -0.01851133
eigenvalues EBANDS = -2178.16081162
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -360.41391274 eV
energy without entropy = -360.39540140 energy(sigma->0) = -360.40774229
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 14) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10271
total energy-change (2. order) :-0.2114706E+01 (-0.1625991E+00)
number of electron 674.0000014 magnetization 54.6241536
augmentation part 201.0856556 magnetization 38.5949448
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 -0.424204 electrons x Angstroem
Tr[quadrupol] -14451.417597
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005264 eV
added-field ion interaction -26.406520 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14568E+01 rms(broyden)= 0.14568E+01
rms(prec ) = 0.14894E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.5808
1.9509 0.6846 0.6846 0.4845 0.4845 0.1103 0.2632 0.2824 0.2824
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1327.24048675
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403773.91866601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 376.19783555
PAW double counting = 64172.64341836 -62555.47384942
entropy T*S EENTRO = -0.00956527
eigenvalues EBANDS = -2230.15817526
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -362.52861895 eV
energy without entropy = -362.51905368 energy(sigma->0) = -362.52543053
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 15) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10221
total energy-change (2. order) :-0.2402794E+01 (-0.8321211E-01)
number of electron 674.0000014 magnetization 51.8849533
augmentation part 200.8971952 magnetization 35.7137759
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.434688 electrons x Angstroem
Tr[quadrupol] -14451.387172
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005528 eV
added-field ion interaction -24.465252 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12785E+01 rms(broyden)= 0.12785E+01
rms(prec ) = 0.13047E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6612
1.9545 1.0273 1.0273 0.5930 0.5930 0.1103 0.4621 0.3773 0.2572 0.2098
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1329.18149076
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403778.30630113
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 374.38385852
PAW double counting = 63999.78696968 -62381.27035296
entropy T*S EENTRO = -0.00932816
eigenvalues EBANDS = -2229.64764587
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -364.93141282 eV
energy without entropy = -364.92208466 energy(sigma->0) = -364.92830344
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 16) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12196
total energy-change (2. order) :-0.1012770E+02 (-0.3307800E+00)
number of electron 674.0000014 magnetization 48.3685354
augmentation part 200.4389859 magnetization 32.5735394
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 -0.250248 electrons x Angstroem
Tr[quadrupol] -14449.119802
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001832 eV
added-field ion interaction -12.591259 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13207E+01 rms(broyden)= 0.13207E+01
rms(prec ) = 0.14019E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7048
1.9892 1.3160 1.3160 0.6350 0.6350 0.6148 0.1103 0.3819 0.2983 0.2532
0.2029
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1341.05917973
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403753.97675012
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 367.57633833
PAW double counting = 63768.49360790 -62149.29062435
entropy T*S EENTRO = 0.00015421
eigenvalues EBANDS = -2269.87091268
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -375.05911064 eV
energy without entropy = -375.05926485 energy(sigma->0) = -375.05916204
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 17) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12393
total energy-change (2. order) :-0.6817937E+01 (-0.3876859E+00)
number of electron 674.0000014 magnetization 48.0560399
augmentation part 200.8129253 magnetization 33.1347769
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.404640 electrons x Angstroem
Tr[quadrupol] -14441.733507
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004790 eV
added-field ion interaction 23.981407 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15297E+01 rms(broyden)= 0.15288E+01
rms(prec ) = 0.15839E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6575
1.8973 1.3145 1.3145 0.6418 0.6418 0.6920 0.1103 0.3266 0.3266 0.2457
0.2083 0.1709
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.62888778
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403616.67548463
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.40527724
PAW double counting = 63534.93058752 -61916.48632158
entropy T*S EENTRO = -0.00359259
eigenvalues EBANDS = -2445.62629760
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.87704754 eV
energy without entropy = -381.87345494 energy(sigma->0) = -381.87585001
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 18) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10321
total energy-change (2. order) : 0.1174833E+01 (-0.3925659E-01)
number of electron 674.0000014 magnetization 47.0700645
augmentation part 200.8016858 magnetization 32.1670199
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 0.388988 electrons x Angstroem
Tr[quadrupol] -14441.716490
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.004427 eV
added-field ion interaction 27.696119 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.13718E+01 rms(broyden)= 0.13717E+01
rms(prec ) = 0.14205E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6554
1.9258 1.3611 1.3611 0.6286 0.6286 0.6618 0.3868 0.3868 0.1103 0.3326
0.2849 0.2513 0.2008
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.34396310
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403612.12274639
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 364.13087360
PAW double counting = 63466.60909886 -61848.01060544
entropy T*S EENTRO = -0.00274935
eigenvalues EBANDS = -2453.59994489
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -380.70221416 eV
energy without entropy = -380.69946481 energy(sigma->0) = -380.70129771
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 19) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11181
total energy-change (2. order) :-0.1054288E+01 (-0.1060165E+00)
number of electron 674.0000014 magnetization 44.6753337
augmentation part 200.3099984 magnetization 29.8713200
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.306364 electrons x Angstroem
Tr[quadrupol] -14442.068489
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002746 eV
added-field ion interaction 20.899165 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.84187E+00 rms(broyden)= 0.84070E+00
rms(prec ) = 0.87875E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6629
2.0192 1.4074 1.4074 0.7195 0.7195 0.6125 0.4193 0.4193 0.4275 0.1103
0.3075 0.2573 0.2528 0.2004
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.54869022
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403634.46851338
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 363.02865173
PAW double counting = 63391.02839351 -61772.31394371
entropy T*S EENTRO = 0.00536494
eigenvalues EBANDS = -2424.53504170
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -381.75650206 eV
energy without entropy = -381.76186700 energy(sigma->0) = -381.75829038
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 20) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12643
total energy-change (2. order) :-0.1768201E+01 (-0.2025107E+00)
number of electron 674.0000014 magnetization 43.7695231
augmentation part 200.6586193 magnetization 29.7425705
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.530534 electrons x Angstroem
Tr[quadrupol] -14438.653984
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008234 eV
added-field ion interaction 36.191338 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.11815E+01 rms(broyden)= 0.11811E+01
rms(prec ) = 0.13069E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6704
1.6880 1.5535 1.5535 0.8564 0.8564 0.5865 0.5865 0.6305 0.1103 0.3620
0.2766 0.2766 0.2820 0.2370 0.1996
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1389.83537480
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403579.07359360
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.21851147
PAW double counting = 63198.41457758 -61579.06815034
entropy T*S EENTRO = -0.02179302
eigenvalues EBANDS = -2496.77952679
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.52470356 eV
energy without entropy = -383.50291053 energy(sigma->0) = -383.51743922
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 21) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10700
total energy-change (2. order) : 0.9836808E-01 (-0.2343313E-01)
number of electron 674.0000014 magnetization 43.4633888
augmentation part 200.3542305 magnetization 30.2163869
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.504708 electrons x Angstroem
Tr[quadrupol] -14438.673202
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007452 eV
added-field ion interaction 34.429600 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85653E+00 rms(broyden)= 0.85612E+00
rms(prec ) = 0.98534E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6474
1.7837 1.5415 1.5415 0.8611 0.8611 0.6965 0.5789 0.5789 0.1103 0.3498
0.2953 0.2953 0.2679 0.2490 0.1999 0.1469
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1388.07441874
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403586.64097132
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 362.48506486
PAW double counting = 63095.40947949 -61475.11346436
entropy T*S EENTRO = -0.01081501
eigenvalues EBANDS = -2488.57994422
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.42633547 eV
energy without entropy = -383.41552046 energy(sigma->0) = -383.42273047
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 22) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10399
total energy-change (2. order) :-0.5484948E+00 (-0.4857085E-02)
number of electron 674.0000014 magnetization 41.6658850
augmentation part 200.3326223 magnetization 28.5263149
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.492680 electrons x Angstroem
Tr[quadrupol] -14438.848219
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007101 eV
added-field ion interaction 33.609070 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.81567E+00 rms(broyden)= 0.81563E+00
rms(prec ) = 0.93495E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.6914
1.7017 1.7017 1.5323 1.0544 1.0544 0.6476 0.6476 0.5894 0.5894 0.4419
0.4419 0.1103 0.2983 0.2609 0.2609 0.1997 0.2208
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1387.25424010
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403591.83228777
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.95404902
PAW double counting = 63088.61995432 -61468.19775229
entropy T*S EENTRO = -0.01003464
eigenvalues EBANDS = -2482.71289536
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.97483027 eV
energy without entropy = -383.96479563 energy(sigma->0) = -383.97148539
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 23) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12972
total energy-change (2. order) :-0.1240856E+01 (-0.3597245E-01)
number of electron 674.0000014 magnetization 37.6120549
augmentation part 200.3402099 magnetization 25.1266374
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.508139 electrons x Angstroem
Tr[quadrupol] -14438.965798
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007554 eV
added-field ion interaction 33.147521 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79884E+00 rms(broyden)= 0.79880E+00
rms(prec ) = 0.88639E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7434
2.3802 2.3802 1.2453 1.2453 0.9105 0.7073 0.7073 0.6834 0.6834 0.4061
0.4061 0.1103 0.2993 0.2993 0.2610 0.2518 0.1996 0.2048
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1386.79223808
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403598.93949475
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 361.19601980
PAW double counting = 63039.88591032 -61419.06446425
entropy T*S EENTRO = -0.00359702
eigenvalues EBANDS = -2476.03219504
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.21568652 eV
energy without entropy = -385.21208950 energy(sigma->0) = -385.21448751
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 24) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14570
total energy-change (2. order) :-0.2505316E+01 (-0.1307727E+00)
number of electron 674.0000014 magnetization 35.0059037
augmentation part 200.2816854 magnetization 23.6598762
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.508757 electrons x Angstroem
Tr[quadrupol] -14439.171233
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.007572 eV
added-field ion interaction 30.151956 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61872E+00 rms(broyden)= 0.61868E+00
rms(prec ) = 0.63790E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7700
3.3397 2.0439 1.3747 1.3747 0.7690 0.7690 0.6403 0.6403 0.6749 0.6749
0.3771 0.3771 0.1103 0.3022 0.2664 0.2664 0.2339 0.2000 0.1960
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.79665485
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403615.82377789
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 359.40205439
PAW double counting = 62877.27745709 -61255.19993514
entropy T*S EENTRO = -0.00849255
eigenvalues EBANDS = -2458.11485931
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -387.72100223 eV
energy without entropy = -387.71250968 energy(sigma->0) = -387.71817138
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 25) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13205
total energy-change (2. order) :-0.3354503E+01 (-0.5132980E-01)
number of electron 674.0000014 magnetization 33.2073836
augmentation part 200.2275020 magnetization 22.5880125
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.539245 electrons x Angstroem
Tr[quadrupol] -14438.916313
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008507 eV
added-field ion interaction 30.349975 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59267E+00 rms(broyden)= 0.59266E+00
rms(prec ) = 0.60997E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.7695
3.6297 1.9637 1.4451 1.4451 0.7947 0.7947 0.6371 0.6371 0.6812 0.6812
0.3886 0.3886 0.1103 0.3229 0.3229 0.2617 0.2617 0.2284 0.1996 0.1951
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1383.99373887
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403614.94252018
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 356.72522390
PAW double counting = 62828.77291374 -61206.43915230
entropy T*S EENTRO = -0.01194956
eigenvalues EBANDS = -2460.12365641
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -391.07550560 eV
energy without entropy = -391.06355604 energy(sigma->0) = -391.07152241
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 26) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12076
total energy-change (2. order) :-0.2546626E+01 (-0.2617835E-01)
number of electron 674.0000014 magnetization 30.2554804
augmentation part 200.1710051 magnetization 20.1742703
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.528307 electrons x Angstroem
Tr[quadrupol] -14438.939301
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.008165 eV
added-field ion interaction 28.158124 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54538E+00 rms(broyden)= 0.54538E+00
rms(prec ) = 0.56273E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8074
4.1685 1.9166 1.5713 1.5713 0.9010 0.9010 0.6557 0.6557 0.6931 0.6931
0.5994 0.4008 0.4008 0.1103 0.2899 0.2899 0.2614 0.2614 0.2222 0.1998
0.1924
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1381.80222965
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403615.27922640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 354.57453014
PAW double counting = 62828.47966477 -61206.23503044
entropy T*S EENTRO = -0.01343861
eigenvalues EBANDS = -2457.90075704
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -393.62213159 eV
energy without entropy = -393.60869298 energy(sigma->0) = -393.61765206
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 27) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13396
total energy-change (2. order) :-0.3984153E+01 (-0.6045316E-01)
number of electron 674.0000014 magnetization 26.6467671
augmentation part 200.1007829 magnetization 17.6967378
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.435633 electrons x Angstroem
Tr[quadrupol] -14439.368052
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.005552 eV
added-field ion interaction 21.918909 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.55014E+00 rms(broyden)= 0.55009E+00
rms(prec ) = 0.56717E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8409
4.8560 1.9132 1.7226 1.7226 0.9851 0.9851 0.7323 0.7323 0.6539 0.6539
0.6524 0.3922 0.3922 0.1103 0.3210 0.3210 0.2610 0.2610 0.2313 0.2086
0.1999 0.1912
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.56562829
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403617.70125763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 351.02831130
PAW double counting = 62818.70133509 -61196.58049960
entropy T*S EENTRO = -0.02299067
eigenvalues EBANDS = -2449.54670802
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -397.60628491 eV
energy without entropy = -397.58329423 energy(sigma->0) = -397.59862135
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 28) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13763
total energy-change (2. order) :-0.3686804E+01 (-0.7584927E-01)
number of electron 674.0000014 magnetization 24.5947010
augmentation part 200.0187259 magnetization 17.2384362
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.313445 electrons x Angstroem
Tr[quadrupol] -14439.800833
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002874 eV
added-field ion interaction 13.900639 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56025E+00 rms(broyden)= 0.56016E+00
rms(prec ) = 0.57207E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8390
5.1533 1.9459 1.7874 1.7874 1.0275 1.0275 0.7470 0.7470 0.6471 0.6471
0.6450 0.1103 0.4028 0.3631 0.3631 0.3406 0.2557 0.2557 0.2346 0.2346
0.1999 0.1924 0.1825
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.55003566
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403616.39899726
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.76183434
PAW double counting = 62805.73662886 -61183.74550785
entropy T*S EENTRO = -0.03174214
eigenvalues EBANDS = -2443.11523721
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.29308927 eV
energy without entropy = -401.26134713 energy(sigma->0) = -401.28250855
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 29) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11822
total energy-change (2. order) :-0.1270620E+01 (-0.1650234E-01)
number of electron 674.0000014 magnetization 24.3871736
augmentation part 199.9446819 magnetization 17.9907671
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.232051 electrons x Angstroem
Tr[quadrupol] -14440.264503
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001575 eV
added-field ion interaction 9.598622 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.58776E+00 rms(broyden)= 0.58773E+00
rms(prec ) = 0.60293E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8093
5.1044 1.9389 1.7704 1.7704 1.0173 1.0173 0.7487 0.7487 0.6479 0.6479
0.6509 0.4190 0.3710 0.3710 0.1103 0.1805 0.3270 0.2596 0.2596 0.2481
0.2349 0.1998 0.1934 0.1864
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.24931709
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403621.22678031
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.66584868
PAW double counting = 62778.72015525 -61156.54005603
entropy T*S EENTRO = -0.03176477
eigenvalues EBANDS = -2434.35032528
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.56370903 eV
energy without entropy = -402.53194426 energy(sigma->0) = -402.55312077
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 30) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10650
total energy-change (2. order) :-0.6793170E-01 (-0.9055977E-03)
number of electron 674.0000014 magnetization 25.4391528
augmentation part 199.9397516 magnetization 19.1584488
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.224558 electrons x Angstroem
Tr[quadrupol] -14440.297974
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001475 eV
added-field ion interaction 8.618678 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59162E+00 rms(broyden)= 0.59162E+00
rms(prec ) = 0.60735E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8263
5.0760 1.9477 1.7614 1.7614 1.0367 1.0323 1.0323 0.7676 0.7676 0.6479
0.6479 0.6352 0.4851 0.3807 0.3807 0.1103 0.3261 0.2765 0.2765 0.2558
0.2558 0.2226 0.1997 0.1921 0.1807
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.26947382
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403621.80600877
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.61028279
PAW double counting = 62775.79329735 -61153.59389022
entropy T*S EENTRO = -0.03140297
eigenvalues EBANDS = -2432.82328908
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.63164073 eV
energy without entropy = -402.60023776 energy(sigma->0) = -402.62117308
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 31) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11035
total energy-change (2. order) : 0.1802938E+00 (-0.2676231E-02)
number of electron 674.0000014 magnetization 27.9775140
augmentation part 199.9632300 magnetization 20.9868956
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.245685 electrons x Angstroem
Tr[quadrupol] -14439.914361
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001766 eV
added-field ion interaction 9.429575 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.57407E+00 rms(broyden)= 0.57407E+00
rms(prec ) = 0.59448E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8592
4.9622 2.3254 1.9883 1.7432 1.7432 1.0745 1.0745 0.7748 0.7748 0.6482
0.6482 0.6210 0.5184 0.4005 0.4005 0.1103 0.3414 0.3118 0.3118 0.2620
0.2620 0.2432 0.2248 0.1997 0.1923 0.1821
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1363.08007964
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403617.38387080
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.77636627
PAW double counting = 62785.89809359 -61163.78353766
entropy T*S EENTRO = -0.03193329
eigenvalues EBANDS = -2437.95644105
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.45134696 eV
energy without entropy = -402.41941367 energy(sigma->0) = -402.44070253
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 32) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13666
total energy-change (2. order) : 0.4262097E+00 (-0.1315118E-01)
number of electron 674.0000014 magnetization 30.2922359
augmentation part 199.9851368 magnetization 21.7363851
DIPCOR: dipole corrections for dipol
direction 3 min pos 256,
dipolmoment 0.000000 0.000000 0.290216 electrons x Angstroem
Tr[quadrupol] -14438.923931
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002464 eV
added-field ion interaction 11.138702 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.59100E+00 rms(broyden)= 0.59099E+00
rms(prec ) = 0.63198E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8665
4.8522 3.1861 2.0217 1.7193 1.7193 1.1008 1.1008 0.7694 0.7694 0.6466
0.6466 0.6503 0.4432 0.4432 0.1103 0.3722 0.3722 0.3849 0.3248 0.2637
0.2637 0.2450 0.2302 0.1996 0.1949 0.1903 0.1760
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.78850931
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403605.94776043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.26888036
PAW double counting = 62805.42878530 -61183.43212723
entropy T*S EENTRO = -0.02461756
eigenvalues EBANDS = -2451.05670331
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.02513722 eV
energy without entropy = -402.00051966 energy(sigma->0) = -402.01693137
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 33) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12681
total energy-change (2. order) : 0.5804401E+00 (-0.5606310E-02)
number of electron 674.0000014 magnetization 30.7709957
augmentation part 199.9739765 magnetization 20.9687864
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.333955 electrons x Angstroem
Tr[quadrupol] -14438.097341
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003263 eV
added-field ion interaction 13.813834 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61732E+00 rms(broyden)= 0.61730E+00
rms(prec ) = 0.66857E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8346
4.9349 2.8192 2.0133 1.7271 1.7271 1.0939 1.0939 0.7759 0.7759 0.6465
0.6465 0.6438 0.2118 0.4612 0.4612 0.4020 0.4020 0.1103 0.3279 0.3279
0.2652 0.2652 0.2491 0.2278 0.1997 0.1935 0.1887 0.1766
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.46284209
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403597.07395177
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.91878425
PAW double counting = 62814.66504471 -61192.65962198
entropy T*S EENTRO = -0.01751423
eigenvalues EBANDS = -2462.69017651
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.44469712 eV
energy without entropy = -401.42718289 energy(sigma->0) = -401.43885904
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 34) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10329
total energy-change (2. order) : 0.1858879E+00 (-0.8678605E-03)
number of electron 674.0000014 magnetization 29.3063128
augmentation part 199.9828178 magnetization 19.3498602
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.346807 electrons x Angstroem
Tr[quadrupol] -14437.938349
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003519 eV
added-field ion interaction 14.345429 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61442E+00 rms(broyden)= 0.61442E+00
rms(prec ) = 0.66454E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.8228
5.1202 2.0029 1.7338 1.7338 1.5356 1.5356 1.0838 1.0838 0.7788 0.7788
0.6454 0.6454 0.6517 0.4826 0.4826 0.3834 0.3834 0.3801 0.1103 0.3191
0.2649 0.2649 0.2468 0.2468 0.2203 0.1997 0.1921 0.1802 0.1736
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1367.99418101
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403595.38057700
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 348.13211118
PAW double counting = 62816.39212932 -61194.36871971
entropy T*S EENTRO = -0.01636465
eigenvalues EBANDS = -2464.96146571
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.25880923 eV
energy without entropy = -401.24244458 energy(sigma->0) = -401.25335434
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 35) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11282
total energy-change (2. order) :-0.1753746E+00 (-0.2617751E-02)
number of electron 674.0000014 magnetization 24.8921713
augmentation part 199.9805016 magnetization 15.5411007
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.320389 electrons x Angstroem
Tr[quadrupol] -14438.299820
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.003003 eV
added-field ion interaction 13.252655 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.61294E+00 rms(broyden)= 0.61294E+00
rms(prec ) = 0.66726E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9042
5.7213 2.4870 2.4870 2.0302 1.7376 1.7376 1.0814 1.0814 0.7667 0.7667
0.6259 0.6259 0.6268 0.6268 0.6233 0.5037 0.3899 0.3899 0.1103 0.3477
0.2999 0.2999 0.2663 0.2663 0.2501 0.2256 0.1997 0.1925 0.1845 0.1755
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1366.90192286
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403597.80303566
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.86978604
PAW double counting = 62810.38038142 -61188.41873902
entropy T*S EENTRO = -0.02100188
eigenvalues EBANDS = -2461.29339396
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.43418386 eV
energy without entropy = -401.41318198 energy(sigma->0) = -401.42718324
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 36) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15318
total energy-change (2. order) :-0.5210618E+00 (-0.1575880E-01)
number of electron 674.0000014 magnetization 14.7839525
augmentation part 200.0038117 magnetization 7.8109729
DIPCOR: dipole corrections for dipol
direction 3 min pos 257,
dipolmoment 0.000000 0.000000 0.263189 electrons x Angstroem
Tr[quadrupol] -14439.222264
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002026 eV
added-field ion interaction 10.886620 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.63376E+00 rms(broyden)= 0.63373E+00
rms(prec ) = 0.69278E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 0.9709
6.8280 3.1808 3.1808 2.0588 1.7165 1.7165 1.0903 1.0903 0.7864 0.7864
0.7057 0.7057 0.6396 0.6396 0.5763 0.5172 0.3909 0.3909 0.1103 0.3724
0.3082 0.3082 0.2666 0.2666 0.2490 0.2402 0.2242 0.1997 0.1924 0.1838
0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.53686429
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403602.07461179
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 347.25812452
PAW double counting = 62779.18764788 -61157.23631804
entropy T*S EENTRO = -0.03168710
eigenvalues EBANDS = -2454.54516176
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -401.95524567 eV
energy without entropy = -401.92355857 energy(sigma->0) = -401.94468330
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 37) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16939
total energy-change (2. order) :-0.7576516E+00 (-0.5165278E-01)
number of electron 674.0000014 magnetization 4.3736730
augmentation part 200.0142475 magnetization 1.7368066
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.135865 electrons x Angstroem
Tr[quadrupol] -14441.425307
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000540 eV
added-field ion interaction 4.809216 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60702E+00 rms(broyden)= 0.60688E+00
rms(prec ) = 0.65487E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0332
8.7630 3.4949 3.4949 2.0774 1.6842 1.6842 1.0975 1.0975 0.7977 0.7977
0.7210 0.7210 0.6476 0.6476 0.5888 0.4862 0.4862 0.3911 0.3911 0.1103
0.3425 0.3122 0.2696 0.2696 0.2700 0.2502 0.2248 0.1997 0.1924 0.1924
0.1846 0.1750
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1358.46094690
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403615.00190302
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 346.52296491
PAW double counting = 62706.72817125 -61084.67173564
entropy T*S EENTRO = 0.00827556
eigenvalues EBANDS = -2435.70951355
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -402.71289724 eV
energy without entropy = -402.72117280 energy(sigma->0) = -402.71565576
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 38) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 17256
total energy-change (2. order) :-0.9266724E+00 (-0.5000476E-01)
number of electron 674.0000014 magnetization 2.8426740
augmentation part 200.0774589 magnetization 2.0503494
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 -0.011878 electrons x Angstroem
Tr[quadrupol] -14444.009128
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000004 eV
added-field ion interaction -0.349562 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.52545E+00 rms(broyden)= 0.52537E+00
rms(prec ) = 0.53662E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0283
9.4927 3.3214 3.3214 2.0707 1.7233 1.7233 1.1059 1.1059 0.8206 0.8206
0.7443 0.7443 0.6464 0.6464 0.5988 0.4725 0.4725 0.1103 0.3786 0.3786
0.3463 0.3285 0.3285 0.2729 0.2729 0.2634 0.2528 0.2253 0.1996 0.1921
0.1955 0.1834 0.1754
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.30270511
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403633.04491642
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 345.69292108
PAW double counting = 62635.06566524 -61012.87142128
entropy T*S EENTRO = 0.00283060
eigenvalues EBANDS = -2412.73725029
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -403.63956962 eV
energy without entropy = -403.64240022 energy(sigma->0) = -403.64051315
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 39) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15856
total energy-change (2. order) :-0.1153886E+01 (-0.2156080E-01)
number of electron 674.0000014 magnetization 5.1471918
augmentation part 200.0872456 magnetization 4.8359100
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 -0.054084 electrons x Angstroem
Tr[quadrupol] -14444.656457
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000086 eV
added-field ion interaction -1.430314 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.47303E+00 rms(broyden)= 0.47303E+00
rms(prec ) = 0.48962E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0434
10.0626 3.1394 3.1394 1.9288 1.9288 1.9668 1.1917 1.1917 0.8698 0.8698
0.7385 0.7385 0.6256 0.6256 0.6449 0.6449 0.5401 0.5401 0.3914 0.3914
0.3813 0.1103 0.3113 0.2988 0.2695 0.2695 0.2631 0.2522 0.2252 0.1997
0.1924 0.1843 0.1761 0.1724
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.22187129
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403636.18063458
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 344.78366671
PAW double counting = 62638.81802317 -61016.53032017
entropy T*S EENTRO = 0.00317646
eigenvalues EBANDS = -2408.85913524
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -404.79345601 eV
energy without entropy = -404.79663248 energy(sigma->0) = -404.79451483
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 40) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16459
total energy-change (2. order) :-0.1888589E+01 (-0.2070265E+00)
number of electron 674.0000014 magnetization 5.0899074
augmentation part 200.0749279 magnetization 4.2984236
DIPCOR: dipole corrections for dipol
direction 3 min pos 252,
dipolmoment 0.000000 0.000000 0.002596 electrons x Angstroem
Tr[quadrupol] -14443.588416
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.068643 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.30155E+00 rms(broyden)= 0.30144E+00
rms(prec ) = 0.30959E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1146
12.4437 3.0039 3.0039 2.1975 2.1975 2.0126 1.2422 1.2422 0.8973 0.8973
0.8193 0.8193 0.6402 0.6402 0.6801 0.6801 0.5434 0.5087 0.5087 0.3919
0.3919 0.1103 0.3594 0.3108 0.2800 0.2704 0.2704 0.2514 0.2480 0.2252
0.1997 0.1924 0.1843 0.1756 0.1700
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.72091401
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403613.06097673
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 343.31344119
PAW double counting = 62709.24478101 -61087.33217262
entropy T*S EENTRO = 0.00395348
eigenvalues EBANDS = -2433.52188189
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -406.68204521 eV
energy without entropy = -406.68599869 energy(sigma->0) = -406.68336304
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 41) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16761
total energy-change (2. order) :-0.1682314E+01 (-0.1233092E+00)
number of electron 674.0000014 magnetization 4.3007329
augmentation part 200.0875705 magnetization 3.4838247
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 -0.000371 electrons x Angstroem
Tr[quadrupol] -14443.409280
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction -0.020890 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25222E+00 rms(broyden)= 0.25204E+00
rms(prec ) = 0.26439E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1445
13.9561 2.9302 2.9302 2.3157 2.3157 2.0742 1.2439 1.2439 0.9301 0.9301
0.8391 0.8391 0.6422 0.6422 0.6670 0.6670 0.5764 0.5151 0.5151 0.3909
0.3909 0.4182 0.1103 0.3382 0.3108 0.2845 0.2686 0.2686 0.2500 0.2500
0.2252 0.1997 0.1924 0.1843 0.1756 0.1704
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.63138066
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403591.58943207
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.75698182
PAW double counting = 62742.54092975 -61120.83521602
entropy T*S EENTRO = 0.00440984
eigenvalues EBANDS = -2454.82330910
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -408.36435879 eV
energy without entropy = -408.36876863 energy(sigma->0) = -408.36582873
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 42) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 16073
total energy-change (2. order) :-0.8203660E+00 (-0.1645836E+00)
number of electron 674.0000014 magnetization 3.8760042
augmentation part 200.0894936 magnetization 3.2159671
DIPCOR: dipole corrections for dipol
direction 3 min pos 267,
dipolmoment 0.000000 0.000000 -0.018867 electrons x Angstroem
Tr[quadrupol] -14443.646353
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000010 eV
added-field ion interaction -1.343342 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23824E+00 rms(broyden)= 0.23810E+00
rms(prec ) = 0.24867E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1615
14.9199 2.8563 2.8563 2.5065 2.5065 2.0659 1.2620 1.2620 0.9720 0.9720
0.8399 0.8399 0.6956 0.6956 0.6398 0.6398 0.6118 0.5349 0.5349 0.4861
0.3919 0.3919 0.1103 0.3525 0.3057 0.2988 0.2687 0.2687 0.2560 0.2560
0.2249 0.2307 0.1997 0.1924 0.1843 0.1756 0.1699
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.30891805
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403582.59836509
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 341.11225084
PAW double counting = 62755.62029798 -61134.05013820
entropy T*S EENTRO = 0.00463728
eigenvalues EBANDS = -2462.53222194
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.18472474 eV
energy without entropy = -409.18936202 energy(sigma->0) = -409.18627050
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 43) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 15523
total energy-change (2. order) :-0.2379857E+00 (-0.4625967E-01)
number of electron 674.0000014 magnetization 3.9371183
augmentation part 200.1191543 magnetization 3.3597780
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 -0.016388 electrons x Angstroem
Tr[quadrupol] -14443.607727
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000008 eV
added-field ion interaction -1.215758 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23142E+00 rms(broyden)= 0.23130E+00
rms(prec ) = 0.24194E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1617
15.4703 2.8534 2.8534 2.6008 2.6008 2.0192 1.2840 1.2840 0.9884 0.9884
0.8380 0.8380 0.6967 0.6967 0.6381 0.6381 0.6101 0.5794 0.5794 0.3945
0.3945 0.1103 0.3946 0.3946 0.3905 0.3100 0.2752 0.2719 0.2719 0.2549
0.2391 0.2391 0.2253 0.1997 0.1924 0.1843 0.1756 0.1703
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1352.43650518
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403567.91549203
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.74780568
PAW double counting = 62778.51943142 -61157.29635027
entropy T*S EENTRO = 0.00451214
eigenvalues EBANDS = -2476.86901894
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.42271049 eV
energy without entropy = -409.42722262 energy(sigma->0) = -409.42421453
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 44) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14510
total energy-change (2. order) :-0.1065036E+00 (-0.1444381E-01)
number of electron 674.0000014 magnetization 3.6331696
augmentation part 200.1404599 magnetization 3.0344804
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 -0.004791 electrons x Angstroem
Tr[quadrupol] -14443.431442
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000001 eV
added-field ion interaction -0.369699 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22550E+00 rms(broyden)= 0.22542E+00
rms(prec ) = 0.23463E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1926
16.6419 2.9013 2.9013 2.6901 2.6901 1.8301 1.3591 1.3591 1.0144 1.0144
0.8726 0.8726 0.8154 0.8154 0.6408 0.6408 0.6764 0.6764 0.5875 0.5103
0.5103 0.3919 0.3919 0.1103 0.3631 0.3029 0.3029 0.2692 0.2692 0.2720
0.2475 0.2475 0.2253 0.1997 0.1924 0.1844 0.1697 0.1754 0.1762
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.28257159
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403556.15484640
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.51130352
PAW double counting = 62801.93341958 -61180.98587577
entropy T*S EENTRO = 0.00413475
eigenvalues EBANDS = -2489.06981766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.52921405 eV
energy without entropy = -409.53334880 energy(sigma->0) = -409.53059230
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 45) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 14270
total energy-change (2. order) :-0.1219827E+00 (-0.1087227E-01)
number of electron 674.0000014 magnetization 2.5963583
augmentation part 200.1595730 magnetization 2.0675725
DIPCOR: dipole corrections for dipol
direction 3 min pos 269,
dipolmoment 0.000000 0.000000 0.002337 electrons x Angstroem
Tr[quadrupol] -14443.229975
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000000 eV
added-field ion interaction 0.180373 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20713E+00 rms(broyden)= 0.20708E+00
rms(prec ) = 0.21629E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2319
18.3643 2.9215 2.9215 2.7497 2.7497 1.5943 1.4700 1.4700 1.0744 1.0744
0.9489 0.9489 0.8750 0.8750 0.7290 0.7290 0.6406 0.6406 0.5954 0.5250
0.5250 0.3915 0.3915 0.4045 0.1103 0.3492 0.3096 0.2907 0.2688 0.2688
0.2580 0.2536 0.2411 0.2252 0.1997 0.1924 0.1843 0.1756 0.1702 0.1677
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1353.83264358
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403544.91181965
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.28588598
PAW double counting = 62831.52499665 -61210.83984619
entropy T*S EENTRO = 0.00358638
eigenvalues EBANDS = -2500.49653986
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.65119676 eV
energy without entropy = -409.65478314 energy(sigma->0) = -409.65239222
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 46) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 13793
total energy-change (2. order) :-0.6167016E-01 (-0.6761596E-02)
number of electron 674.0000014 magnetization 1.2228817
augmentation part 200.1722218 magnetization 0.9120582
DIPCOR: dipole corrections for dipol
direction 3 min pos 268,
dipolmoment 0.000000 0.000000 0.008494 electrons x Angstroem
Tr[quadrupol] -14443.079460
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000002 eV
added-field ion interaction 0.630086 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14748E+00 rms(broyden)= 0.14745E+00
rms(prec ) = 0.15475E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2857
20.7342 2.8701 2.8701 2.8973 2.8973 1.7286 1.4986 1.4986 1.1868 1.1868
0.9179 0.9179 0.8606 0.8606 0.7516 0.7516 0.6405 0.6405 0.6454 0.5412
0.5412 0.5171 0.3920 0.3920 0.1103 0.3603 0.3145 0.3145 0.2772 0.2704
0.2704 0.2539 0.2515 0.2252 0.2380 0.1997 0.1924 0.1843 0.1756 0.1702
0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.28235456
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403534.57156476
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.16781711
PAW double counting = 62852.40597892 -61231.82658436
entropy T*S EENTRO = 0.00198319
eigenvalues EBANDS = -2511.12274790
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.71286692 eV
energy without entropy = -409.71485010 energy(sigma->0) = -409.71352798
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 47) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12688
total energy-change (2. order) :-0.3684802E-01 (-0.2627564E-02)
number of electron 674.0000014 magnetization 1.1198901
augmentation part 200.1873669 magnetization 1.0992390
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.024028 electrons x Angstroem
Tr[quadrupol] -14442.834511
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000017 eV
added-field ion interaction 1.639144 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.89876E-01 rms(broyden)= 0.89835E-01
rms(prec ) = 0.95654E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2847
21.3049 2.8796 2.8796 2.9385 2.9385 1.7654 1.5070 1.5070 1.2281 1.2281
0.8615 0.8615 0.8988 0.8988 0.7808 0.7808 0.6407 0.6407 0.6640 0.5512
0.5512 0.4595 0.4595 0.3924 0.3924 0.1103 0.3594 0.3065 0.3065 0.2695
0.2695 0.2730 0.2503 0.2503 0.2251 0.2368 0.1997 0.1924 0.1843 0.1756
0.1702 0.1659
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1355.29139792
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403521.92043462
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 340.10004168
PAW double counting = 62858.73511585 -61238.14557571
entropy T*S EENTRO = 0.00073558
eigenvalues EBANDS = -2524.76089198
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.74971494 eV
energy without entropy = -409.75045052 energy(sigma->0) = -409.74996013
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 48) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11328
total energy-change (2. order) :-0.9715669E-01 (-0.7978963E-03)
number of electron 674.0000014 magnetization 1.6790579
augmentation part 200.2012881 magnetization 1.6704472
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.052766 electrons x Angstroem
Tr[quadrupol] -14442.402021
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000081 eV
added-field ion interaction 3.442112 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.60795E-01 rms(broyden)= 0.60753E-01
rms(prec ) = 0.66459E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2684
21.1489 2.8753 2.8753 2.8125 2.8125 1.6739 1.6739 1.3471 1.3471 1.2459
0.9589 0.9589 0.8712 0.8712 0.8588 0.8588 0.6406 0.6406 0.6558 0.6558
0.5834 0.5536 0.5536 0.3919 0.3919 0.1103 0.3570 0.3570 0.3076 0.2954
0.2701 0.2701 0.2707 0.2494 0.2494 0.2252 0.2349 0.1997 0.1924 0.1843
0.1756 0.1702 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.09430105
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403509.88325933
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.98425600
PAW double counting = 62863.07730608 -61242.43319894
entropy T*S EENTRO = -0.00018521
eigenvalues EBANDS = -2538.63598761
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.84687163 eV
energy without entropy = -409.84668642 energy(sigma->0) = -409.84680989
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 49) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10918
total energy-change (2. order) :-0.7964618E-01 (-0.4927910E-03)
number of electron 674.0000014 magnetization 1.2943246
augmentation part 200.2178201 magnetization 1.1375588
DIPCOR: dipole corrections for dipol
direction 3 min pos 265,
dipolmoment 0.000000 0.000000 0.094021 electrons x Angstroem
Tr[quadrupol] -14441.770813
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000259 eV
added-field ion interaction 6.133290 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.70801E-01 rms(broyden)= 0.70784E-01
rms(prec ) = 0.81125E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2716
21.6449 2.8521 2.8521 2.6708 2.6708 2.0815 2.0815 1.3813 1.3813 1.0250
1.0250 0.8715 0.8715 0.9438 0.8439 0.8439 0.7380 0.7380 0.6404 0.6404
0.5365 0.5365 0.5152 0.5152 0.3920 0.3920 0.1103 0.3643 0.3376 0.3097
0.2926 0.2699 0.2699 0.2675 0.2487 0.2487 0.2251 0.2351 0.1997 0.1924
0.1843 0.1756 0.1702 0.1658
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.78530247
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403496.57504016
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.87844121
PAW double counting = 62866.91206477 -61246.21359318
entropy T*S EENTRO = -0.00050099
eigenvalues EBANDS = -2554.66308827
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.92651781 eV
energy without entropy = -409.92601683 energy(sigma->0) = -409.92635082
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 50) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 10908
total energy-change (2. order) :-0.4304910E-01 (-0.3659541E-03)
number of electron 674.0000014 magnetization 0.9983743
augmentation part 200.2394954 magnetization 0.9218385
DIPCOR: dipole corrections for dipol
direction 3 min pos 264,
dipolmoment 0.000000 0.000000 0.122866 electrons x Angstroem
Tr[quadrupol] -14441.260220
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000442 eV
added-field ion interaction 7.648362 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68637E-01 rms(broyden)= 0.68618E-01
rms(prec ) = 0.80304E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2826
22.5238 2.8844 2.5671 2.5671 1.9274 1.9274 1.3855 1.3855 0.9252 0.9252
0.8648 0.8648 0.7819 0.7819 0.6802 0.6802 0.6544 0.6544 0.4873 0.4873
0.5269 0.4304 0.3679 0.3679 0.1436 0.3250 0.3250 0.1660 0.1700 0.1752
0.1843 0.1891 0.2003 0.2892 0.2758 0.2328 0.2328 0.2497 0.2497 0.2452
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.30019090
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403484.23397729
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.79320413
PAW double counting = 62861.34918906 -61240.63491770
entropy T*S EENTRO = -0.00096657
eigenvalues EBANDS = -2568.49218577
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -409.96956691 eV
energy without entropy = -409.96860034 energy(sigma->0) = -409.96924472
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 51) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11889
total energy-change (2. order) :-0.7083946E-01 (-0.6036773E-03)
number of electron 674.0000014 magnetization 1.3706320
augmentation part 200.2594181 magnetization 1.3548019
DIPCOR: dipole corrections for dipol
direction 3 min pos 263,
dipolmoment 0.000000 0.000000 0.179960 electrons x Angstroem
Tr[quadrupol] -14440.304616
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.000947 eV
added-field ion interaction 10.665515 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.79387E-01 rms(broyden)= 0.79350E-01
rms(prec ) = 0.88252E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2715
22.3801 3.1302 2.5624 2.5624 1.9366 1.9366 1.3670 1.3670 0.9237 0.9237
0.8496 0.8496 0.8551 0.8551 0.7024 0.7024 0.7816 0.6100 0.6100 0.4883
0.4883 0.4593 0.3812 0.3812 0.3676 0.1339 0.3289 0.3170 0.2919 0.1659
0.1701 0.1754 0.1832 0.1901 0.2000 0.2715 0.2472 0.2472 0.2369 0.2495
0.2495
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.31683847
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403463.70643030
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.65824253
PAW double counting = 62854.81933805 -61234.12912719
entropy T*S EENTRO = -0.00068195
eigenvalues EBANDS = -2591.94848232
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.04040638 eV
energy without entropy = -410.03972443 energy(sigma->0) = -410.04017906
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 52) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11424
total energy-change (2. order) :-0.3757176E-01 (-0.4312401E-03)
number of electron 674.0000014 magnetization 1.0696099
augmentation part 200.2447605 magnetization 0.9313904
DIPCOR: dipole corrections for dipol
direction 3 min pos 262,
dipolmoment 0.000000 0.000000 0.200577 electrons x Angstroem
Tr[quadrupol] -14439.718055
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001177 eV
added-field ion interaction 11.288968 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.56143E-01 rms(broyden)= 0.56118E-01
rms(prec ) = 0.61603E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2739
22.8737 3.2304 2.5738 2.5738 1.7489 1.7489 1.6236 1.2126 1.2126 0.9312
0.9312 0.8539 0.8539 0.8119 0.8119 0.7128 0.7128 0.7081 0.5930 0.5930
0.4880 0.4880 0.4584 0.1353 0.3944 0.3621 0.3621 0.3153 0.3153 0.1659
0.1701 0.1753 0.1833 0.1904 0.2001 0.2913 0.2725 0.2439 0.2439 0.2374
0.2496 0.2496
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.94006226
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403453.06865683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.56985314
PAW double counting = 62856.73950668 -61236.05998953
entropy T*S EENTRO = -0.00094887
eigenvalues EBANDS = -2603.14770132
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.07797813 eV
energy without entropy = -410.07702926 energy(sigma->0) = -410.07766184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 53) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11698
total energy-change (2. order) :-0.7089188E-01 (-0.4074596E-03)
number of electron 674.0000014 magnetization 0.6070530
augmentation part 200.2427740 magnetization 0.5058568
DIPCOR: dipole corrections for dipol
direction 3 min pos 261,
dipolmoment 0.000000 0.000000 0.217336 electrons x Angstroem
Tr[quadrupol] -14439.146886
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001382 eV
added-field ion interaction 11.583740 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.39027E-01 rms(broyden)= 0.39001E-01
rms(prec ) = 0.41645E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2750
23.1085 3.2604 2.5868 2.5868 2.2509 1.7780 1.7780 1.2803 0.9224 0.9224
0.9536 0.9536 0.8413 0.8413 0.8135 0.8135 0.6782 0.6782 0.6133 0.6133
0.4858 0.4858 0.4630 0.4168 0.1334 0.3677 0.3677 0.3440 0.3173 0.1660
0.1701 0.1753 0.1833 0.1905 0.2002 0.2991 0.2889 0.2724 0.2430 0.2430
0.2378 0.2498 0.2498
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.23462901
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403441.34798991
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.44586765
PAW double counting = 62851.13483832 -61230.45194629
entropy T*S EENTRO = -0.00105118
eigenvalues EBANDS = -2615.11311395
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.14887002 eV
energy without entropy = -410.14781884 energy(sigma->0) = -410.14851962
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 54) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11299
total energy-change (2. order) :-0.4316941E-01 (-0.2432324E-03)
number of electron 674.0000014 magnetization 0.4896428
augmentation part 200.2431218 magnetization 0.4710781
DIPCOR: dipole corrections for dipol
direction 3 min pos 260,
dipolmoment 0.000000 0.000000 0.227196 electrons x Angstroem
Tr[quadrupol] -14438.743750
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001510 eV
added-field ion interaction 11.431420 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.25429E-01 rms(broyden)= 0.25424E-01
rms(prec ) = 0.26683E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2767
23.1159 3.5059 2.5846 2.5846 2.4350 1.8021 1.8021 1.5510 1.0066 1.0066
0.9528 0.9528 0.8623 0.8623 0.6755 0.6755 0.7604 0.7232 0.7232 0.5640
0.5640 0.4885 0.4885 0.4566 0.3755 0.3755 0.3777 0.1285 0.3210 0.3210
0.1660 0.1701 0.1753 0.1833 0.1904 0.2002 0.2904 0.2748 0.2421 0.2421
0.2630 0.2375 0.2493 0.2493
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1365.08218048
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403433.42693467
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.37543794
PAW double counting = 62845.61159548 -61224.90756079
entropy T*S EENTRO = -0.00124654
eigenvalues EBANDS = -2622.87540766
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.19203943 eV
energy without entropy = -410.19079288 energy(sigma->0) = -410.19162391
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 55) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11304
total energy-change (2. order) :-0.2995643E-01 (-0.1913252E-03)
number of electron 674.0000014 magnetization 0.4596997
augmentation part 200.2375654 magnetization 0.4410328
DIPCOR: dipole corrections for dipol
direction 3 min pos 258,
dipolmoment 0.000000 0.000000 0.238779 electrons x Angstroem
Tr[quadrupol] -14438.271118
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001668 eV
added-field ion interaction 10.589348 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21276E-01 rms(broyden)= 0.21268E-01
rms(prec ) = 0.22001E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1425
16.7274 3.4211 2.6948 2.1421 2.1421 1.5064 1.5064 1.3320 0.9644 0.9644
0.7702 0.7702 0.8296 0.8296 0.5888 0.5888 0.7085 0.5850 0.5850 0.5582
0.5008 0.5008 0.1272 0.3316 0.3316 0.3529 0.3529 0.3182 0.1658 0.1715
0.1823 0.1761 0.1942 0.2939 0.2721 0.2528 0.2479 0.2479 0.2314 0.2351
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1364.23995128
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403426.44050043
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.33482434
PAW double counting = 62846.65769684 -61225.93206795
entropy T*S EENTRO = -0.00128876
eigenvalues EBANDS = -2629.03050751
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.22199586 eV
energy without entropy = -410.22070710 energy(sigma->0) = -410.22156627
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 56) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11947
total energy-change (2. order) :-0.3659300E-01 (-0.2583984E-03)
number of electron 674.0000014 magnetization 0.2029176
augmentation part 200.2338973 magnetization 0.1600115
DIPCOR: dipole corrections for dipol
direction 3 min pos 253,
dipolmoment 0.000000 0.000000 0.257383 electrons x Angstroem
Tr[quadrupol] -14437.581388
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001938 eV
added-field ion interaction 7.574743 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.23271E-01 rms(broyden)= 0.23255E-01
rms(prec ) = 0.25509E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1533
16.6802 4.1434 2.7097 2.1646 2.1646 1.5023 1.5023 1.4832 0.9653 0.9653
0.7918 0.7918 0.8904 0.8085 0.8085 0.7715 0.5952 0.5952 0.5309 0.5309
0.5373 0.5373 0.1259 0.3637 0.3637 0.3567 0.3408 0.3210 0.1658 0.1716
0.1759 0.1826 0.1946 0.2865 0.2830 0.2721 0.2292 0.2362 0.2487 0.2487
0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1361.22507587
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403417.75157255
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.28486367
PAW double counting = 62851.69749433 -61230.97338974
entropy T*S EENTRO = -0.00149522
eigenvalues EBANDS = -2634.68946155
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.25858886 eV
energy without entropy = -410.25709364 energy(sigma->0) = -410.25809045
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 57) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11759
total energy-change (2. order) :-0.4161475E-01 (-0.1784671E-03)
number of electron 674.0000014 magnetization 0.1250535
augmentation part 200.2331850 magnetization 0.1153933
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.260566 electrons x Angstroem
Tr[quadrupol] -14437.198378
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001986 eV
added-field ion interaction 6.113554 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.21144E-01 rms(broyden)= 0.21127E-01
rms(prec ) = 0.23853E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1981
17.7747 4.9689 2.6889 2.2006 2.2006 1.8134 1.5038 1.5038 1.3038 0.9629
0.9629 0.7882 0.7882 0.7937 0.7937 0.7316 0.5955 0.5955 0.5700 0.5700
0.5179 0.5179 0.5014 0.1258 0.3604 0.3604 0.3235 0.3150 0.1658 0.1720
0.1757 0.1840 0.1944 0.2907 0.2787 0.2733 0.2322 0.2322 0.2587 0.2419
0.2419 0.2456
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.76383902
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403412.40283563
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.23523921
PAW double counting = 62853.33106210 -61232.61762006
entropy T*S EENTRO = -0.00131277
eigenvalues EBANDS = -2638.55847181
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.30020361 eV
energy without entropy = -410.29889084 energy(sigma->0) = -410.29976602
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 58) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11969
total energy-change (2. order) :-0.5272810E-01 (-0.1618224E-03)
number of electron 674.0000014 magnetization 0.0568004
augmentation part 200.2306722 magnetization 0.0406682
DIPCOR: dipole corrections for dipol
direction 3 min pos 251,
dipolmoment 0.000000 0.000000 0.261886 electrons x Angstroem
Tr[quadrupol] -14436.879674
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.002006 eV
added-field ion interaction 6.144544 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16489E-01 rms(broyden)= 0.16459E-01
rms(prec ) = 0.17232E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2433
17.7703 6.7926 2.7250 2.1767 2.1767 2.2029 1.5304 1.5304 1.3137 0.9732
0.9732 0.9413 0.9413 0.7916 0.7916 0.7420 0.7420 0.6009 0.6009 0.5440
0.5440 0.5206 0.5206 0.1225 0.3648 0.3648 0.3555 0.3233 0.3206 0.1658
0.1718 0.1758 0.1830 0.1948 0.2102 0.2861 0.2861 0.2732 0.2365 0.2365
0.2538 0.2466 0.2466
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1359.79480893
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403407.65020601
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.17945763
PAW double counting = 62857.31682921 -61236.62652910
entropy T*S EENTRO = -0.00124584
eigenvalues EBANDS = -2643.31594287
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.35293171 eV
energy without entropy = -410.35168587 energy(sigma->0) = -410.35251643
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 59) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 12099
total energy-change (2. order) :-0.8836484E-01 (-0.1563382E-03)
number of electron 674.0000014 magnetization 0.0497853
augmentation part 200.2305782 magnetization 0.0309892
DIPCOR: dipole corrections for dipol
direction 3 min pos 266,
dipolmoment 0.000000 0.000000 0.259238 electrons x Angstroem
Tr[quadrupol] -14437.122656
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001966 eV
added-field ion interaction 17.684399 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16321E-01 rms(broyden)= 0.16302E-01
rms(prec ) = 0.19847E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2666
17.7704 8.2293 2.7957 2.1500 2.1500 2.0263 1.7058 1.7058 1.3102 0.9817
0.9817 1.0106 1.0106 0.7909 0.7909 0.6157 0.6157 0.7260 0.7260 0.5206
0.5206 0.5634 0.5634 0.5303 0.1218 0.3552 0.3552 0.3281 0.3077 0.3077
0.1658 0.1717 0.1756 0.1831 0.1947 0.2085 0.2852 0.2852 0.2732 0.2547
0.2352 0.2352 0.2464 0.2464
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1371.33470342
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403402.93182060
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.09392561
PAW double counting = 62858.51764360 -61237.83559019
entropy T*S EENTRO = -0.00111244
eigenvalues EBANDS = -2659.56894229
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.44129655 eV
energy without entropy = -410.44018411 energy(sigma->0) = -410.44092574
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 60) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 11265
total energy-change (2. order) :-0.4580293E-01 (-0.5909559E-04)
number of electron 674.0000014 magnetization 0.0587999
augmentation part 200.2313762 magnetization 0.0351918
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.258237 electrons x Angstroem
Tr[quadrupol] -14437.232125
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001951 eV
added-field ion interaction 22.239015 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.12816E-01 rms(broyden)= 0.12810E-01
rms(prec ) = 0.16280E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1382
13.7194 6.8330 2.5216 1.5869 1.5869 1.8787 1.6227 1.6227 1.2569 0.8184
0.8184 0.8349 0.8349 0.6000 0.6000 0.7262 0.6617 0.6617 0.5699 0.4963
0.4963 0.0922 0.3948 0.3685 0.3685 0.1658 0.1714 0.1758 0.1921 0.1827
0.3211 0.3044 0.2912 0.2912 0.2189 0.2721 0.2385 0.2385 0.2465 0.2465
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.88933540
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403401.00276821
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04986527
PAW double counting = 62857.96529496 -61237.27406872
entropy T*S EENTRO = -0.00120338
eigenvalues EBANDS = -2666.06345113
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.48709948 eV
energy without entropy = -410.48589610 energy(sigma->0) = -410.48669835
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 61) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9667
total energy-change (2. order) :-0.1175587E-01 (-0.1687588E-04)
number of electron 674.0000014 magnetization 0.0193189
augmentation part 200.2329377 magnetization -0.0072010
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.257230 electrons x Angstroem
Tr[quadrupol] -14437.354695
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001936 eV
added-field ion interaction 24.454664 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85468E-02 rms(broyden)= 0.85454E-02
rms(prec ) = 0.10372E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1414
13.7390 6.9270 2.5830 1.6022 1.6022 1.9023 1.7688 1.7688 1.2474 0.8335
0.8335 0.8482 0.8482 0.9389 0.5825 0.5825 0.6632 0.6632 0.6389 0.4995
0.4995 0.5107 0.0972 0.3619 0.3619 0.3419 0.1658 0.1718 0.1758 0.1837
0.1914 0.3212 0.2983 0.2905 0.2905 0.2181 0.2722 0.2353 0.2462 0.2462
0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.10499875
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403400.99649565
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.04048189
PAW double counting = 62857.10472629 -61236.40523189
entropy T*S EENTRO = -0.00123122
eigenvalues EBANDS = -2668.29599987
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.49885535 eV
energy without entropy = -410.49762413 energy(sigma->0) = -410.49844495
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 62) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9776
total energy-change (2. order) :-0.8303497E-02 (-0.1229108E-04)
number of electron 674.0000014 magnetization 0.0042777
augmentation part 200.2351271 magnetization -0.0149605
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.254359 electrons x Angstroem
Tr[quadrupol] -14437.413059
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001893 eV
added-field ion interaction 24.940690 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.71485E-02 rms(broyden)= 0.71479E-02
rms(prec ) = 0.76258E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1304
13.7459 6.9803 2.6218 2.0287 1.6171 1.6171 1.4923 1.4923 1.4744 1.2491
0.8506 0.8506 0.8423 0.8423 0.6051 0.6051 0.6674 0.6674 0.6492 0.5073
0.4705 0.4705 0.4703 0.0922 0.3689 0.3689 0.1659 0.1708 0.1758 0.1840
0.1913 0.3241 0.3086 0.2922 0.2922 0.2151 0.2728 0.2649 0.2351 0.2458
0.2458 0.2445
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.59106766
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403401.58220517
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03415196
PAW double counting = 62855.38204358 -61234.67787666
entropy T*S EENTRO = -0.00123736
eigenvalues EBANDS = -2668.20299918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.50715885 eV
energy without entropy = -410.50592149 energy(sigma->0) = -410.50674639
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 63) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8730
total energy-change (2. order) :-0.3146135E-02 (-0.6354199E-05)
number of electron 674.0000014 magnetization 0.0554415
augmentation part 200.2359905 magnetization 0.0398527
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.251236 electrons x Angstroem
Tr[quadrupol] -14437.434186
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001847 eV
added-field ion interaction 24.634456 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.68806E-02 rms(broyden)= 0.68795E-02
rms(prec ) = 0.73119E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1368
13.8797 7.3188 2.6188 1.9580 1.9580 1.6021 1.6021 1.3998 1.3998 1.2435
0.8399 0.8399 0.8394 0.8394 0.6152 0.6152 0.7338 0.7338 0.6735 0.6735
0.5670 0.4856 0.4856 0.0926 0.3668 0.3668 0.3358 0.1659 0.1708 0.1757
0.1838 0.1922 0.2063 0.3195 0.3092 0.2867 0.2867 0.2725 0.2608 0.2351
0.2419 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.28487987
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403402.34660047
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03374164
PAW double counting = 62854.61528031 -61233.91092573
entropy T*S EENTRO = -0.00121181
eigenvalues EBANDS = -2667.13536513
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51030498 eV
energy without entropy = -410.50909317 energy(sigma->0) = -410.50990105
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 64) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 8881
total energy-change (2. order) :-0.5380332E-02 (-0.7716795E-05)
number of electron 674.0000014 magnetization 0.0932446
augmentation part 200.2355488 magnetization 0.0663795
DIPCOR: dipole corrections for dipol
direction 3 min pos 276,
dipolmoment 0.000000 0.000000 0.249295 electrons x Angstroem
Tr[quadrupol] -14437.426794
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001818 eV
added-field ion interaction 24.444097 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.66150E-02 rms(broyden)= 0.66139E-02
rms(prec ) = 0.74856E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1552
13.9324 8.0559 2.6175 2.1710 2.1710 1.5467 1.5467 1.4967 1.4967 1.2405
0.8560 0.8560 0.9849 0.8225 0.8225 0.6147 0.6147 0.7367 0.6710 0.6710
0.5550 0.4888 0.4888 0.4541 0.0972 0.3641 0.3641 0.1659 0.1709 0.1758
0.1831 0.1929 0.1952 0.3212 0.3097 0.2937 0.2937 0.2882 0.2721 0.2330
0.2632 0.2418 0.2455 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1378.09454954
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403402.68684824
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.03147504
PAW double counting = 62855.00608805 -61234.30093852
entropy T*S EENTRO = -0.00121923
eigenvalues EBANDS = -2666.60868829
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.51568532 eV
energy without entropy = -410.51446609 energy(sigma->0) = -410.51527891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 65) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9323
total energy-change (2. order) :-0.5562111E-02 (-0.1082651E-04)
number of electron 674.0000014 magnetization 0.0831899
augmentation part 200.2356603 magnetization 0.0475149
DIPCOR: dipole corrections for dipol
direction 3 min pos 275,
dipolmoment 0.000000 0.000000 0.248468 electrons x Angstroem
Tr[quadrupol] -14437.376368
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001806 eV
added-field ion interaction 23.621703 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.54675E-02 rms(broyden)= 0.54660E-02
rms(prec ) = 0.59637E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0426
8.4818 7.2516 2.4717 2.1711 2.1711 1.4072 1.4072 1.5390 1.2811 1.1181
0.8682 0.8682 0.7790 0.7790 0.6885 0.6885 0.6767 0.5528 0.5528 0.5473
0.5473 0.0927 0.4240 0.3782 0.3658 0.1657 0.1707 0.1764 0.1797 0.1874
0.3204 0.3091 0.2886 0.2886 0.2719 0.2719 0.2311 0.2466 0.2442 0.2442
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1377.27216759
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403402.79792002
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02733578
PAW double counting = 62854.88672596 -61234.17882971
entropy T*S EENTRO = -0.00121901
eigenvalues EBANDS = -2665.67940437
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52124743 eV
energy without entropy = -410.52002842 energy(sigma->0) = -410.52084109
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 66) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 9484
total energy-change (2. order) :-0.3108756E-02 (-0.1429697E-04)
number of electron 674.0000014 magnetization 0.0489477
augmentation part 200.2362043 magnetization 0.0188614
DIPCOR: dipole corrections for dipol
direction 3 min pos 274,
dipolmoment 0.000000 0.000000 0.245216 electrons x Angstroem
Tr[quadrupol] -14437.381792
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001759 eV
added-field ion interaction 22.580913 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.34966E-02 rms(broyden)= 0.34808E-02
rms(prec ) = 0.38215E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0456
8.8401 7.3681 2.5594 2.2362 2.2362 1.6743 1.3731 1.3731 1.2772 1.1264
0.8760 0.8760 0.7690 0.7690 0.6966 0.6966 0.6760 0.5585 0.5585 0.5604
0.5604 0.0775 0.3935 0.3935 0.3715 0.3715 0.1656 0.1709 0.1761 0.1780
0.1865 0.3243 0.3200 0.2989 0.2301 0.2785 0.2722 0.2626 0.2475 0.2443
0.2449
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1376.23142524
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403403.99815380
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02866247
PAW double counting = 62854.18560680 -61233.47509795
entropy T*S EENTRO = -0.00129031
eigenvalues EBANDS = -2663.44540498
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52435618 eV
energy without entropy = -410.52306587 energy(sigma->0) = -410.52392608
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 67) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7562
total energy-change (2. order) :-0.9912742E-03 (-0.2971984E-05)
number of electron 674.0000014 magnetization 0.0378303
augmentation part 200.2369822 magnetization 0.0161387
DIPCOR: dipole corrections for dipol
direction 3 min pos 273,
dipolmoment 0.000000 0.000000 0.243301 electrons x Angstroem
Tr[quadrupol] -14437.354559
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001732 eV
added-field ion interaction 21.678646 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.24626E-02 rms(broyden)= 0.24556E-02
rms(prec ) = 0.25791E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0514
9.2960 7.3671 2.7879 2.2096 2.2096 1.8439 1.4034 1.4034 1.2765 1.1147
0.8807 0.8807 0.7488 0.7488 0.7442 0.7442 0.6249 0.6116 0.6116 0.5543
0.5543 0.4782 0.0842 0.4171 0.3759 0.3645 0.1657 0.1715 0.1755 0.1787
0.1849 0.3218 0.3165 0.2104 0.2973 0.2335 0.2833 0.2689 0.2689 0.2563
0.2455 0.2447
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1375.32918561
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403404.24282658
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02778253
PAW double counting = 62853.84183054 -61233.13253743
entropy T*S EENTRO = -0.00125929
eigenvalues EBANDS = -2662.29741918
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52534746 eV
energy without entropy = -410.52408817 energy(sigma->0) = -410.52492769
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 68) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7298
total energy-change (2. order) :-0.6675020E-03 (-0.2497812E-05)
number of electron 674.0000014 magnetization 0.0325892
augmentation part 200.2373397 magnetization 0.0146116
DIPCOR: dipole corrections for dipol
direction 3 min pos 272,
dipolmoment 0.000000 0.000000 0.241904 electrons x Angstroem
Tr[quadrupol] -14437.330545
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001712 eV
added-field ion interaction 20.832424 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.20010E-02 rms(broyden)= 0.19949E-02
rms(prec ) = 0.20671E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0620
9.5953 7.4939 3.0932 2.1468 2.1468 1.9276 1.5340 1.5340 1.2816 1.1220
0.8490 0.8490 0.8261 0.8261 0.7209 0.7209 0.6621 0.6621 0.5444 0.5444
0.6134 0.5053 0.5053 0.0885 0.3758 0.3643 0.3643 0.1657 0.1709 0.1757
0.1787 0.1834 0.1958 0.3193 0.3032 0.2748 0.2748 0.2775 0.2679 0.2398
0.2514 0.2448 0.2461
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1374.48298285
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403404.56908759
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02739284
PAW double counting = 62853.70872291 -61233.00040028
entropy T*S EENTRO = -0.00128082
eigenvalues EBANDS = -2661.12424121
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52601496 eV
energy without entropy = -410.52473414 energy(sigma->0) = -410.52558802
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 69) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7054
total energy-change (2. order) :-0.4353774E-03 (-0.1790575E-05)
number of electron 674.0000014 magnetization 0.0312266
augmentation part 200.2373414 magnetization 0.0157093
DIPCOR: dipole corrections for dipol
direction 3 min pos 271,
dipolmoment 0.000000 0.000000 0.241005 electrons x Angstroem
Tr[quadrupol] -14437.301580
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001699 eV
added-field ion interaction 20.035899 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.16785E-02 rms(broyden)= 0.16731E-02
rms(prec ) = 0.17225E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0817
9.6889 7.7160 3.8116 2.0155 2.0155 1.9681 1.5554 1.5554 1.3629 1.2902
0.8872 0.8872 1.0231 0.7048 0.7048 0.7413 0.7413 0.6082 0.6082 0.6579
0.6579 0.5278 0.5278 0.0834 0.4113 0.3748 0.3542 0.3542 0.1659 0.1854
0.1699 0.1743 0.1743 0.1784 0.3176 0.3114 0.3005 0.2719 0.2767 0.2530
0.2530 0.2367 0.2457 0.2448
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1373.68647045
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403404.79349646
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02711823
PAW double counting = 62853.76382416 -61233.05624087
entropy T*S EENTRO = -0.00129220
eigenvalues EBANDS = -2660.10272998
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52645034 eV
energy without entropy = -410.52515814 energy(sigma->0) = -410.52601960
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 70) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 7341
total energy-change (2. order) : 0.1015276E-03 (-0.2671322E-05)
number of electron 674.0000014 magnetization 0.0379171
augmentation part 200.2374420 magnetization 0.0249421
DIPCOR: dipole corrections for dipol
direction 3 min pos 270,
dipolmoment 0.000000 0.000000 0.239867 electrons x Angstroem
Tr[quadrupol] -14437.279749
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001683 eV
added-field ion interaction 19.225668 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.14076E-02 rms(broyden)= 0.13963E-02
rms(prec ) = 0.14660E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0698
9.6408 4.3915 4.3915 2.2666 2.2666 1.9998 1.9998 1.4385 1.0631 0.8935
0.8935 0.9282 0.8162 0.7424 0.7424 0.4932 0.4932 0.5871 0.5871 0.6150
0.6150 0.4725 0.1008 0.3823 0.3823 0.1655 0.1696 0.1817 0.1780 0.1742
0.3238 0.3043 0.2906 0.2906 0.2734 0.2345 0.2633 0.2422 0.2471 0.2484
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1372.87625603
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.15667029
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02797613
PAW double counting = 62853.94137095 -61233.23511640
entropy T*S EENTRO = -0.00131357
eigenvalues EBANDS = -2658.92874799
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52634881 eV
energy without entropy = -410.52503523 energy(sigma->0) = -410.52591095
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 71) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6983
total energy-change (2. order) : 0.8189247E-04 (-0.1445352E-05)
number of electron 674.0000014 magnetization 0.0218283
augmentation part 200.2376884 magnetization 0.0084353
DIPCOR: dipole corrections for dipol
direction 3 min pos 255,
dipolmoment 0.000000 0.000000 0.240916 electrons x Angstroem
Tr[quadrupol] -14436.739005
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001698 eV
added-field ion interaction 8.527731 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.22742E-02 rms(broyden)= 0.22709E-02
rms(prec ) = 0.30867E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0738
9.6923 4.6433 4.6433 2.3177 2.3177 2.0031 2.0031 1.4944 0.9004 0.9004
1.0631 0.9947 0.8176 0.7515 0.7515 0.5038 0.5038 0.6698 0.6330 0.5803
0.5803 0.5245 0.0889 0.3851 0.3809 0.1655 0.1855 0.1696 0.1775 0.1750
0.3264 0.3159 0.2809 0.2809 0.2308 0.2670 0.2619 0.2528 0.2419 0.2451
0.3042
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1362.17830398
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.31509241
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02829858
PAW double counting = 62854.10946694 -61233.40397362
entropy T*S EENTRO = -0.00131765
eigenvalues EBANDS = -2648.07184909
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52626692 eV
energy without entropy = -410.52494927 energy(sigma->0) = -410.52582770
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 72) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 6684
total energy-change (2. order) :-0.1064551E-03 (-0.7055851E-06)
number of electron 674.0000014 magnetization 0.0223442
augmentation part 200.2375489 magnetization 0.0131243
DIPCOR: dipole corrections for dipol
direction 3 min pos 248,
dipolmoment 0.000000 0.000000 0.240563 electrons x Angstroem
Tr[quadrupol] -14436.487235
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001693 eV
added-field ion interaction 3.490994 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.15906E-02 rms(broyden)= 0.15880E-02
rms(prec ) = 0.20160E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0808
9.7072 5.5702 4.2158 2.4147 2.4147 2.1340 2.1340 1.4990 1.0660 1.0308
0.8996 0.8996 0.8518 0.7542 0.7542 0.5090 0.5090 0.6967 0.6319 0.5864
0.5864 0.5312 0.0936 0.3943 0.3775 0.1655 0.1847 0.1701 0.1748 0.1748
0.3327 0.3223 0.2146 0.3048 0.2843 0.2843 0.2725 0.2725 0.2326 0.2528
0.2421 0.2453
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1357.14157170
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.35992085
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02781487
PAW double counting = 62853.99925720 -61233.29389807
entropy T*S EENTRO = -0.00131111
eigenvalues EBANDS = -2642.98978345
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52637337 eV
energy without entropy = -410.52506226 energy(sigma->0) = -410.52593633
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 73) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5354
total energy-change (2. order) : 0.5563537E-04 (-0.3830985E-06)
number of electron 674.0000014 magnetization 0.0086422
augmentation part 200.2371416 magnetization 0.0000877
DIPCOR: dipole corrections for dipol
direction 3 min pos 245,
dipolmoment 0.000000 0.000000 0.239755 electrons x Angstroem
Tr[quadrupol] -14436.381970
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001682 eV
added-field ion interaction 1.333268 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.85587E-03 rms(broyden)= 0.85142E-03
rms(prec ) = 0.90911E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0872
9.7104 5.8513 4.5286 2.2653 2.2653 2.3707 1.9148 1.9148 0.9277 0.9277
1.0720 1.0170 0.9420 0.7435 0.7435 0.5047 0.5047 0.6994 0.5965 0.5965
0.6330 0.5491 0.5491 0.0748 0.3878 0.3770 0.3312 0.3182 0.1655 0.1697
0.1697 0.1788 0.1753 0.2006 0.3037 0.2770 0.2770 0.2720 0.2720 0.2319
0.2527 0.2419 0.2455
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.98385739
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.45301894
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02796120
PAW double counting = 62854.02674096 -61233.32130483
entropy T*S EENTRO = -0.00131648
eigenvalues EBANDS = -2640.73913337
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52631774 eV
energy without entropy = -410.52500126 energy(sigma->0) = -410.52587891
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 74) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 5996
total energy-change (2. order) :-0.1612179E-03 (-0.3918470E-06)
number of electron 674.0000014 magnetization 0.0062113
augmentation part 200.2369601 magnetization 0.0012597
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.238937 electrons x Angstroem
Tr[quadrupol] -14436.349880
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001670 eV
added-field ion interaction 0.615823 eV (added to PSCEN)
Broyden mixing:
rms(total) = 0.10962E-02 rms(broyden)= 0.10934E-02
rms(prec ) = 0.13434E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.0874
9.7145 6.2536 4.4413 2.2825 2.2825 2.4643 1.9465 1.9465 0.9702 0.9702
1.0605 1.0174 0.9966 0.7407 0.7407 0.4954 0.4954 0.6990 0.6133 0.6133
0.6306 0.5888 0.5888 0.0799 0.3863 0.3776 0.3776 0.1803 0.1751 0.1655
0.1685 0.1685 0.3311 0.3165 0.2059 0.3036 0.2681 0.2681 0.2750 0.2750
0.2293 0.2529 0.2453 0.2413
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26642388
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.51349540
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02780537
PAW double counting = 62853.89870644 -61233.19290218
entropy T*S EENTRO = -0.00131134
eigenvalues EBANDS = -2639.96160207
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52647895 eV
energy without entropy = -410.52516762 energy(sigma->0) = -410.52604184
--------------------------------------------------------------------------------------------------------
--------------------------------------- Iteration 1( 75) ---------------------------------------
--------------------------------------------
eigenvalue-minimisations : 4201
total energy-change (2. order) :-0.6585848E-05 (-0.2255970E-06)
number of electron 674.0000014 magnetization 0.0062113
augmentation part 200.2369601 magnetization 0.0012597
DIPCOR: dipole corrections for dipol
direction 3 min pos 244,
dipolmoment 0.000000 0.000000 0.238386 electrons x Angstroem
Tr[quadrupol] -14436.355147
energy correction for charged system 0.000000 eV
dipol+quadrupol energy correction -0.001662 eV
added-field ion interaction 0.614403 eV (added to PSCEN)
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 1354.26501104
Ewald energy TEWEN = 353601.99926303
-Hartree energ DENC = -403405.60513994
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 339.02812077
PAW double counting = 62853.91861557 -61233.21271142
entropy T*S EENTRO = -0.00131172
eigenvalues EBANDS = -2639.86896616
atomic energy EATOM = 48718.95063331
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -410.52648554 eV
energy without entropy = -410.52517382 energy(sigma->0) = -410.52604830
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 1.2059 0.5201 0.7215 0.9698
(the norm of the test charge is 1.0000)
1 -74.0449 2 -74.0387 3 -74.0452 4 -74.0356 5 -74.0386
6 -74.0281 7 -74.0401 8 -74.0375 9 -74.0348 10 -74.0413
11 -74.0457 12 -74.0416 13 -74.0345 14 -74.0404 15 -74.0397
16 -74.0342 17 -74.5513 18 -74.5420 19 -74.5447 20 -74.5275
21 -74.5421 22 -74.5316 23 -74.5406 24 -74.5436 25 -74.5410
26 -74.5390 27 -74.5283 28 -74.5300 29 -74.5601 30 -74.5566
31 -74.5309 32 -74.5542 33 -74.5119 34 -74.4832 35 -74.5562
36 -74.5213 37 -74.5148 38 -74.5206 39 -74.5229 40 -74.5219
41 -74.5166 42 -74.5090 43 -74.5109 44 -74.5179 45 -74.5116
46 -74.5242 47 -74.5325 48 -74.5182 49 -74.0270 50 -73.9890
51 -74.0969 52 -74.0234 53 -73.9656 54 -74.0036 55 -73.9825
56 -74.0191 57 -73.9929 58 -73.9891 59 -73.9977 60 -74.0238
61 -74.0150 62 -73.9899 63 -74.0125 64 -74.0156 65 -38.5017
66 -42.1411 67 -40.3988 68 -40.6037 69 -77.6950 70 -76.8252
71 -76.1225 72 -75.7555 73 -94.7492
E-fermi : -0.3516 XC(G=0): -5.1142 alpha+bet : -5.3829
Fermi energy: -0.3516217700
spin component 1
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -24.6242 1.00000
2 -21.6074 1.00000
3 -21.3346 1.00000
4 -20.4014 1.00000
5 -12.3501 1.00000
6 -9.9747 1.00000
7 -9.0657 1.00000
8 -8.9010 1.00000
9 -8.6205 1.00000
10 -8.1416 1.00000
11 -8.1390 1.00000
12 -8.1380 1.00000
13 -8.1322 1.00000
14 -8.1310 1.00000
15 -8.1256 1.00000
16 -7.8604 1.00000
17 -7.4986 1.00000
18 -7.4464 1.00000
19 -7.2098 1.00000
20 -7.2031 1.00000
21 -7.2024 1.00000
22 -7.0972 1.00000
23 -7.0603 1.00000
24 -7.0591 1.00000
25 -7.0568 1.00000
26 -7.0517 1.00000
27 -7.0509 1.00000
28 -7.0501 1.00000
29 -7.0483 1.00000
30 -7.0463 1.00000
31 -6.7402 1.00000
32 -6.5995 1.00000
33 -6.5978 1.00000
34 -6.5917 1.00000
35 -6.4515 1.00000
36 -6.3053 1.00000
37 -6.3041 1.00000
38 -6.3008 1.00000
39 -6.2946 1.00000
40 -6.2906 1.00000
41 -6.2899 1.00000
42 -6.2876 1.00000
43 -6.2870 1.00000
44 -6.2864 1.00000
45 -6.2859 1.00000
46 -6.2851 1.00000
47 -6.2836 1.00000
48 -6.2823 1.00000
49 -6.2816 1.00000
50 -6.2685 1.00000
51 -6.1971 1.00000
52 -6.1913 1.00000
53 -6.1845 1.00000
54 -6.1465 1.00000
55 -6.1416 1.00000
56 -6.1352 1.00000
57 -6.1341 1.00000
58 -6.1340 1.00000
59 -6.1284 1.00000
60 -6.0099 1.00000
61 -5.9331 1.00000
62 -5.9299 1.00000
63 -5.9292 1.00000
64 -5.9272 1.00000
65 -5.9217 1.00000
66 -5.8345 1.00000
67 -5.8106 1.00000
68 -5.8092 1.00000
69 -5.8081 1.00000
70 -5.8039 1.00000
71 -5.8029 1.00000
72 -5.7412 1.00000
73 -5.4662 1.00000
74 -5.4623 1.00000
75 -5.4604 1.00000
76 -5.4582 1.00000
77 -5.4571 1.00000
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79 -5.3815 1.00000
80 -5.3757 1.00000
81 -5.3682 1.00000
82 -5.3110 1.00000
83 -5.3080 1.00000
84 -5.3072 1.00000
85 -5.3067 1.00000
86 -5.3053 1.00000
87 -5.2796 1.00000
88 -5.2680 1.00000
89 -5.2655 1.00000
90 -5.2609 1.00000
91 -5.2589 1.00000
92 -5.2576 1.00000
93 -5.2529 1.00000
94 -4.9686 1.00000
95 -4.8729 1.00000
96 -4.8645 1.00000
97 -4.8563 1.00000
98 -4.8558 1.00000
99 -4.8522 1.00000
100 -4.8496 1.00000
101 -4.8041 1.00000
102 -4.7956 1.00000
103 -4.7948 1.00000
104 -4.7936 1.00000
105 -4.7922 1.00000
106 -4.7914 1.00000
107 -4.7895 1.00000
108 -4.7881 1.00000
109 -4.7859 1.00000
110 -4.7852 1.00000
111 -4.7816 1.00000
112 -4.7795 1.00000
113 -4.6541 1.00000
114 -4.6492 1.00000
115 -4.6457 1.00000
116 -4.6441 1.00000
117 -4.6436 1.00000
118 -4.6375 1.00000
119 -4.4576 1.00000
120 -4.3707 1.00000
121 -4.3652 1.00000
122 -4.3601 1.00000
123 -4.3565 1.00000
124 -4.3531 1.00000
125 -4.3492 1.00000
126 -4.3483 1.00000
127 -4.3470 1.00000
128 -4.2647 1.00000
129 -4.2636 1.00000
130 -4.2533 1.00000
131 -4.2196 1.00000
132 -4.2079 1.00000
133 -4.1985 1.00000
134 -4.1959 1.00000
135 -4.1936 1.00000
136 -4.1934 1.00000
137 -4.1882 1.00000
138 -4.1205 1.00000
139 -4.0471 1.00000
140 -4.0457 1.00000
141 -4.0417 1.00000
142 -4.0405 1.00000
143 -4.0367 1.00000
144 -4.0336 1.00000
145 -4.0326 1.00000
146 -4.0301 1.00000
147 -3.9682 1.00000
148 -3.9201 1.00000
149 -3.9182 1.00000
150 -3.8223 1.00000
151 -3.8207 1.00000
152 -3.8179 1.00000
153 -3.8159 1.00000
154 -3.8081 1.00000
155 -3.8047 1.00000
156 -3.7371 1.00000
157 -3.7303 1.00000
158 -3.7278 1.00000
159 -3.6782 1.00000
160 -3.5727 1.00000
161 -3.5665 1.00000
162 -3.5640 1.00000
163 -3.5626 1.00000
164 -3.5594 1.00000
165 -3.5515 1.00000
166 -3.4895 1.00000
167 -3.4754 1.00000
168 -3.4740 1.00000
169 -3.4634 1.00000
170 -3.4621 1.00000
171 -3.4557 1.00000
172 -3.4516 1.00000
173 -3.4376 1.00000
174 -3.4010 1.00000
175 -3.3947 1.00000
176 -3.3826 1.00000
177 -3.3806 1.00000
178 -3.3777 1.00000
179 -3.3745 1.00000
180 -3.3729 1.00000
181 -3.3727 1.00000
182 -3.3687 1.00000
183 -3.3660 1.00000
184 -3.3656 1.00000
185 -3.3636 1.00000
186 -3.3608 1.00000
187 -3.3583 1.00000
188 -3.3548 1.00000
189 -3.3544 1.00000
190 -3.3514 1.00000
191 -3.3484 1.00000
192 -3.3468 1.00000
193 -3.3259 1.00000
194 -3.2591 1.00000
195 -3.2448 1.00000
196 -3.2268 1.00000
197 -3.2214 1.00000
198 -3.2200 1.00000
199 -3.2130 1.00000
200 -3.1911 1.00000
201 -3.1681 1.00000
202 -3.1645 1.00000
203 -3.1612 1.00000
204 -3.1501 1.00000
205 -3.1482 1.00000
206 -3.0997 1.00000
207 -3.0875 1.00000
208 -3.0751 1.00000
209 -3.0702 1.00000
210 -3.0648 1.00000
211 -3.0490 1.00000
212 -3.0393 1.00000
213 -3.0348 1.00000
214 -3.0255 1.00000
215 -2.8770 1.00000
216 -2.7444 1.00000
217 -2.6696 1.00000
218 -2.6671 1.00000
219 -2.6649 1.00000
220 -2.6636 1.00000
221 -2.6619 1.00000
222 -2.6600 1.00000
223 -2.5931 1.00000
224 -2.5908 1.00000
225 -2.5896 1.00000
226 -2.5870 1.00000
227 -2.5857 1.00000
228 -2.5794 1.00000
229 -2.5591 1.00000
230 -2.5563 1.00000
231 -2.5552 1.00000
232 -2.4752 1.00000
233 -2.4622 1.00000
234 -2.4405 1.00000
235 -2.3999 1.00000
236 -2.3954 1.00000
237 -2.3937 1.00000
238 -2.3931 1.00000
239 -2.3917 1.00000
240 -2.3870 1.00000
241 -2.3180 1.00000
242 -2.2971 1.00000
243 -2.2873 1.00000
244 -2.2854 1.00000
245 -2.2770 1.00000
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spin component 2
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0.000 -0.000 0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 -0.000 -0.000
-0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000
-0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
-0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000
-0.000 -0.000 -0.000 0.000 0.000 0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 -0.000
-0.000 0.000 0.000 0.000 -0.000 -0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 -0.000 -0.000 0.000
0.000 0.000 -0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000 -0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 -0.000 -0.000 0.000 0.000
------------------------ aborting loop because EDIFF is reached ----------------------------------------
-----------------------------------------------------------------------------
| |
| W W AA RRRRR N N II N N GGGG !!! |
| W W A A R R NN N II NN N G G !!! |
| W W A A R R N N N II N N N G !!! |
| W WW W AAAAAA RRRRR N N N II N N N G GGG ! |
| WW WW A A R R N NN II N NN G G |
| W W A A R R N N II N N GGGG !!! |
| |
| Specifying the vdW parameters |
| VDW_A1 = 0.429 |
| VDW_A2 = 4.441 |
| VDW_S8 = 0.787 |
| in the INCAR file will overwrite the defaults for pbe. Please make |
| sure that is what you intended. |
| |
-----------------------------------------------------------------------------
---------------------------------------------------------------------------------------------
DFTD3 V3.0 Rev 1
IVDW = 12
DF pbe
parameters
VDW_S6 = 1.0000
VDW_S8 = 0.7875
VDW_A1 = 0.4289
VDW_A2 = 4.4407
k1-k3 = 16.0000 1.3333 -4.0000
VDW_RADIUS = 50.2022 A
VDW_CNRADIUS = 21.1671 A
Edisp (eV) -37.81567
E6 (eV) : -20.0023
E8 (eV) : -17.8134
% E8 : 47.11
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 1353.65227 1353.65227 1353.65227
Ewald 389210.61020388156.64379************ -497.47825 -28.36456 151.26301
Hartree399285.12562398518.24766************ -292.87635 -13.64296 159.82280
E(xc) -2992.03798 -2992.89424 -3010.88496 -0.77647 0.00652 -0.06433
Local ************************805994.30789 771.53885 45.30908 -312.30344
n-local 309.68863 307.25499 244.13744 -0.53069 1.12566 -2.03168
augment 3336.78396 3337.69543 3450.32972 0.41459 -0.99028 0.13627
Kinetic 9867.06953 9872.41117 10173.90164 17.04760 -7.44006 2.01382
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
vdW -39.76938 -39.68188 -26.78010 0.02115 0.00694 -0.03087
-------------------------------------------------------------------------------------
Total -52.50428 -62.58975 15.43755 -2.63957 -3.98966 -1.19441
in kB -27.20021 -32.42506 7.99753 -1.36745 -2.06687 -0.61877
external pressure = -17.21 kB Pullay stress = 0.00 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 3092.67
direct lattice vectors reciprocal lattice vectors
11.086899270 0.000000000 0.000000000 0.090196544 -0.052074996 0.000000000
5.543449390 9.601536560 0.000000000 0.000000000 0.104149997 0.000000000
0.000000000 0.000000000 29.052411450 0.000000000 0.000000000 0.034420551
length of vectors
11.086899270 11.086899271 29.052411450 0.104149997 0.104149997 0.034420551
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
-.388E+00 -.288E+00 0.288E+04 0.390E+00 0.296E+00 -.288E+04 -.604E-02 0.179E-02 -.115E+01 0.748E-03 -.290E-03 -.153E-01
-.164E+00 -.298E+00 0.288E+04 0.149E+00 0.306E+00 -.288E+04 0.102E-01 -.818E-02 -.114E+01 0.416E-04 -.296E-03 -.144E-01
-.313E+00 -.635E+00 0.288E+04 0.310E+00 0.624E+00 -.288E+04 0.903E-02 0.172E-01 -.116E+01 -.188E-02 -.120E-02 -.147E-01
-.608E-01 -.477E+00 0.288E+04 0.764E-01 0.505E+00 -.288E+04 -.721E-02 -.132E-01 -.118E+01 -.208E-02 -.104E-02 -.147E-01
-.344E+00 0.113E+00 0.288E+04 0.333E+00 -.141E+00 -.288E+04 0.240E-02 0.213E-01 -.115E+01 0.615E-03 0.265E-03 -.161E-01
-.536E+00 0.143E+00 0.288E+04 0.515E+00 -.145E+00 -.288E+04 0.167E-01 0.636E-02 -.123E+01 -.965E-03 -.850E-03 -.157E-01
-.624E+00 0.983E-01 0.288E+04 0.635E+00 -.107E+00 -.288E+04 -.767E-02 0.104E-01 -.120E+01 -.131E-02 -.490E-03 -.156E-01
0.274E-01 -.841E-02 0.288E+04 -.462E-01 0.934E-02 -.287E+04 0.911E-02 -.201E-02 -.117E+01 -.511E-03 0.833E-03 -.152E-01
0.105E+00 0.308E-01 0.288E+04 -.911E-01 0.572E-02 -.288E+04 -.155E-01 -.203E-01 -.117E+01 -.122E-04 -.686E-03 -.152E-01
0.291E+00 0.507E-02 0.288E+04 -.289E+00 0.107E-01 -.288E+04 -.979E-02 -.545E-02 -.117E+01 0.157E-02 0.558E-03 -.158E-01
0.126E+00 0.145E+00 0.288E+04 -.134E+00 -.139E+00 -.288E+04 0.886E-03 -.417E-02 -.118E+01 0.206E-02 0.287E-04 -.146E-01
0.401E+00 -.348E+00 0.288E+04 -.411E+00 0.364E+00 -.288E+04 0.915E-02 -.903E-02 -.118E+01 -.448E-03 -.141E-03 -.155E-01
0.977E-02 0.572E+00 0.288E+04 0.176E-01 -.582E+00 -.288E+04 -.198E-01 0.397E-02 -.120E+01 0.109E-03 -.157E-03 -.151E-01
0.323E+00 0.242E+00 0.288E+04 -.317E+00 -.248E+00 -.288E+04 0.254E-02 0.570E-02 -.117E+01 -.300E-03 0.598E-03 -.153E-01
0.504E+00 0.503E+00 0.288E+04 -.481E+00 -.497E+00 -.288E+04 -.195E-01 -.921E-02 -.117E+01 0.136E-02 0.135E-02 -.147E-01
0.644E+00 0.287E+00 0.288E+04 -.656E+00 -.287E+00 -.288E+04 0.106E-01 -.104E-02 -.115E+01 0.992E-03 0.152E-02 -.162E-01
0.439E+00 -.706E+00 0.106E+04 -.439E+00 0.695E+00 -.106E+04 -.491E-02 -.115E-01 -.222E+00 0.402E-03 0.153E-02 -.459E-01
-.226E+01 -.195E+00 0.106E+04 0.228E+01 0.214E+00 -.106E+04 -.870E-02 -.227E-01 -.213E+00 -.104E-02 0.737E-03 -.461E-01
-.190E+01 -.229E+01 0.106E+04 0.189E+01 0.229E+01 -.106E+04 0.148E-01 -.895E-02 -.191E+00 -.952E-03 0.524E-04 -.444E-01
0.138E+01 0.769E+00 0.106E+04 -.136E+01 -.762E+00 -.106E+04 0.386E-01 -.165E-01 -.110E+00 0.423E-03 0.103E-02 -.481E-01
0.555E+00 0.117E+01 0.106E+04 -.578E+00 -.115E+01 -.106E+04 0.424E-02 -.314E-01 -.210E+00 0.106E-02 -.279E-03 -.452E-01
0.239E+01 0.198E+01 0.106E+04 -.238E+01 -.195E+01 -.106E+04 -.395E-02 0.155E-01 -.127E+00 0.139E-02 -.385E-03 -.467E-01
-.347E+00 -.114E+01 0.106E+04 0.364E+00 0.117E+01 -.106E+04 0.915E-03 -.374E-01 -.225E+00 -.380E-03 -.138E-02 -.452E-01
-.163E+01 0.498E+00 0.106E+04 0.172E+01 -.436E+00 -.106E+04 -.155E-01 -.232E-01 -.238E+00 -.421E-03 -.102E-02 -.471E-01
-.156E+01 -.905E+00 0.107E+04 0.154E+01 0.949E+00 -.107E+04 -.255E-02 -.303E-01 -.195E+00 -.133E-02 0.491E-03 -.455E-01
-.318E+00 -.312E+01 0.106E+04 0.323E+00 0.310E+01 -.106E+04 -.117E-01 0.499E-02 -.198E+00 0.174E-03 -.506E-03 -.456E-01
0.249E+01 0.300E+00 0.106E+04 -.250E+01 -.301E+00 -.106E+04 -.186E-01 -.600E-02 -.106E+00 0.196E-02 0.472E-03 -.471E-01
0.179E+01 -.813E+00 0.106E+04 -.179E+01 0.785E+00 -.106E+04 0.624E-02 -.387E-01 -.158E+00 0.365E-03 0.123E-02 -.475E-01
-.249E+01 0.242E+01 0.106E+04 0.249E+01 -.240E+01 -.106E+04 0.702E-02 -.229E-01 -.231E+00 -.141E-02 -.407E-03 -.466E-01
0.970E-01 0.127E+01 0.106E+04 -.112E+00 -.126E+01 -.106E+04 0.176E-01 -.126E-01 -.219E+00 -.336E-03 -.488E-03 -.465E-01
0.162E+01 0.310E+01 0.106E+04 -.168E+01 -.308E+01 -.106E+04 0.421E-02 -.755E-02 -.202E+00 0.438E-03 0.185E-03 -.461E-01
-.362E+00 -.839E+00 0.106E+04 0.374E+00 0.816E+00 -.106E+04 -.535E-02 -.125E-01 -.236E+00 -.336E-03 -.126E-02 -.469E-01
0.789E+01 0.166E+02 -.755E+03 -.794E+01 -.165E+02 0.755E+03 0.420E-01 -.100E+00 0.198E+00 0.310E-02 0.452E-03 -.464E-01
0.150E+02 -.622E+01 -.760E+03 -.150E+02 0.621E+01 0.760E+03 -.652E-01 0.400E-01 0.197E+00 0.195E-02 0.179E-02 -.458E-01
0.115E+02 0.974E+01 -.777E+03 -.113E+02 -.962E+01 0.777E+03 -.126E+00 -.113E+00 0.259E+00 0.192E-03 -.482E-03 -.468E-01
0.322E+01 -.325E+01 -.770E+03 -.321E+01 0.322E+01 0.770E+03 -.114E-01 0.248E-01 0.454E+00 -.133E-02 0.219E-02 -.458E-01
0.163E+01 0.135E+02 -.771E+03 -.157E+01 -.134E+02 0.771E+03 -.500E-01 -.350E-01 0.464E+00 0.255E-03 -.492E-04 -.476E-01
-.219E+01 -.428E+01 -.781E+03 0.219E+01 0.428E+01 0.780E+03 0.199E-02 0.108E-01 0.480E+00 -.364E-03 -.444E-03 -.468E-01
0.359E+01 0.702E+01 -.776E+03 -.360E+01 -.704E+01 0.776E+03 0.982E-02 0.155E-01 0.465E+00 0.814E-03 -.167E-02 -.474E-01
0.645E+01 -.575E+01 -.773E+03 -.642E+01 0.576E+01 0.773E+03 -.303E-01 -.807E-02 0.499E+00 -.318E-03 0.659E-03 -.467E-01
-.139E+02 -.775E+01 -.762E+03 0.139E+02 0.772E+01 0.761E+03 0.396E-01 0.133E-01 0.439E+00 -.238E-02 0.985E-03 -.450E-01
-.103E+02 0.128E+02 -.748E+03 0.103E+02 -.128E+02 0.747E+03 0.797E-02 0.295E-02 0.524E+00 -.141E-02 0.174E-02 -.459E-01
-.418E+01 -.103E+02 -.743E+03 0.415E+01 0.102E+02 0.743E+03 0.465E-01 0.633E-02 0.268E+00 0.178E-02 0.395E-03 -.449E-01
-.843E+01 0.554E+01 -.771E+03 0.841E+01 -.556E+01 0.771E+03 0.102E-01 0.348E-01 0.501E+00 -.187E-02 0.552E-03 -.460E-01
-.644E+01 -.138E+02 -.771E+03 0.644E+01 0.138E+02 0.770E+03 0.511E-02 0.360E-01 0.468E+00 -.565E-03 -.213E-02 -.459E-01
-.153E+01 -.136E+01 -.778E+03 0.150E+01 0.137E+01 0.778E+03 0.370E-01 -.848E-02 0.511E+00 -.205E-03 -.230E-02 -.468E-01
0.204E+01 -.169E+02 -.767E+03 -.207E+01 0.168E+02 0.767E+03 0.364E-01 0.459E-01 0.473E+00 0.124E-02 -.836E-03 -.459E-01
-.381E+01 0.491E+01 -.778E+03 0.378E+01 -.488E+01 0.778E+03 0.561E-02 -.224E-01 0.411E+00 -.875E-03 -.886E-03 -.468E-01
-.860E+01 0.529E+02 -.242E+04 0.890E+01 -.531E+02 0.242E+04 -.252E+00 0.125E+00 0.123E+01 0.162E-02 0.216E-02 -.186E-01
0.212E+02 0.685E+02 -.259E+04 -.212E+02 -.688E+02 0.258E+04 -.307E-01 0.266E+00 0.108E+01 0.119E-02 0.352E-03 -.172E-01
0.794E+02 0.660E+02 -.249E+04 -.800E+02 -.670E+02 0.248E+04 0.583E+00 0.115E+01 0.279E+01 0.167E-02 0.120E-02 -.160E-01
-.193E+02 0.655E+02 -.258E+04 0.194E+02 -.656E+02 0.258E+04 -.365E-01 0.239E+00 0.915E+00 -.300E-03 0.110E-02 -.171E-01
0.162E+02 -.942E+02 -.248E+04 -.158E+02 0.951E+02 0.248E+04 -.270E+00 -.856E+00 0.140E+01 0.243E-02 0.732E-03 -.177E-01
0.947E+01 -.269E+02 -.262E+04 -.951E+01 0.269E+02 0.261E+04 0.740E-01 -.656E-01 0.943E+00 0.663E-03 -.141E-02 -.169E-01
0.553E+02 -.392E+02 -.258E+04 -.556E+02 0.395E+02 0.257E+04 0.265E+00 -.244E+00 0.103E+01 -.155E-04 0.140E-02 -.167E-01
0.687E+01 0.618E+01 -.263E+04 -.690E+01 -.620E+01 0.263E+04 0.307E-01 0.157E-01 0.969E+00 0.284E-03 -.112E-02 -.172E-01
0.178E+02 0.244E+02 -.262E+04 -.179E+02 -.246E+02 0.262E+04 0.105E+00 0.229E+00 0.107E+01 -.496E-03 -.153E-02 -.160E-01
0.104E+02 0.149E+02 -.261E+04 -.106E+02 -.149E+02 0.260E+04 0.246E+00 0.477E-02 0.111E+01 -.154E-02 0.136E-02 -.157E-01
-.207E+02 0.188E+02 -.262E+04 0.208E+02 -.189E+02 0.262E+04 -.341E-01 0.167E-01 0.100E+01 -.407E-03 -.640E-03 -.162E-01
-.729E+02 0.209E+02 -.254E+04 0.731E+02 -.209E+02 0.254E+04 -.229E+00 -.671E-01 0.988E+00 -.184E-02 0.218E-02 -.170E-01
-.114E+02 -.182E+02 -.263E+04 0.114E+02 0.182E+02 0.263E+04 0.595E-02 0.619E-01 0.986E+00 -.103E-02 -.249E-02 -.169E-01
-.503E+02 -.778E+02 -.252E+04 0.504E+02 0.777E+02 0.252E+04 -.102E+00 0.107E+00 0.213E+00 -.758E-03 -.630E-03 -.178E-01
-.503E+01 -.499E+02 -.261E+04 0.510E+01 0.499E+02 0.261E+04 -.104E+00 -.597E-01 0.981E+00 0.705E-04 -.261E-02 -.170E-01
-.275E+02 -.280E+02 -.261E+04 0.275E+02 0.280E+02 0.261E+04 0.256E-01 -.132E-02 0.978E+00 -.170E-02 -.121E-03 -.167E-01
-.164E+02 0.554E+02 -.274E+03 0.162E+02 -.543E+02 0.273E+03 -.317E+00 0.802E+00 0.961E-01 0.530E-04 -.246E-04 0.398E-03
-.458E+02 -.647E+02 -.227E+03 0.519E+02 0.733E+02 0.216E+03 -.366E+01 -.545E+01 0.771E+01 0.203E-04 0.117E-04 0.572E-03
-.408E+02 0.277E+02 -.315E+03 0.504E+02 -.306E+02 0.318E+03 -.820E+01 0.218E+01 -.279E+01 0.118E-03 -.551E-04 0.589E-03
0.260E+02 -.929E+02 -.327E+03 -.268E+02 0.102E+03 0.329E+03 0.280E+00 -.838E+01 -.238E+01 -.165E-03 0.345E-03 0.833E-03
-.235E+02 -.502E+02 -.156E+04 0.243E+01 0.367E+02 0.156E+04 0.175E+02 0.897E+01 -.584E+01 0.141E-02 0.103E-02 -.103E-02
0.178E+03 0.320E+02 -.183E+04 -.211E+03 -.589E+02 0.182E+04 0.326E+02 0.263E+02 0.140E+02 -.566E-03 0.375E-03 0.543E-02
-.363E+03 0.131E+03 -.161E+04 0.415E+03 -.149E+03 0.160E+04 -.443E+02 0.165E+02 0.982E+01 0.508E-02 -.227E-03 0.404E-02
0.225E+03 -.195E+03 -.167E+04 -.258E+03 0.218E+03 0.167E+04 0.331E+02 -.217E+02 -.234E+01 -.189E-02 0.353E-02 0.575E-02
0.356E+02 0.118E+03 -.176E+04 -.379E+02 -.131E+03 0.177E+04 -.364E+01 0.128E+02 -.108E+02 0.222E-02 0.708E-03 0.457E-02
-----------------------------------------------------------------------------------------------
-.235E+02 -.326E+02 -.795E+01 -.256E-12 -.114E-12 0.437E-10 0.235E+02 0.326E+02 0.992E+01 0.612E-02 0.560E-02 -.197E+01
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
11.02640 6.37465 0.03424 -0.003110 0.009650 -0.204421
9.64050 8.77494 0.03407 -0.004829 -0.001396 -0.223005
8.25474 6.37459 0.03435 0.004621 0.004349 -0.193961
6.86890 8.77510 0.03390 0.006275 0.013695 -0.235646
12.41220 3.97409 0.03423 -0.007788 -0.006586 -0.201498
11.02638 1.57380 0.03401 -0.004852 0.002826 -0.226169
9.64058 3.97419 0.03401 0.002314 0.000662 -0.227205
2.71111 1.57378 0.03412 -0.010314 -0.000331 -0.208820
15.18401 8.77511 0.03423 -0.001395 0.015651 -0.203037
13.79808 6.37467 0.03422 -0.006504 0.010954 -0.205822
12.41223 8.77495 0.03415 -0.005014 0.002635 -0.215283
5.48294 6.37461 0.03427 -0.001142 0.006353 -0.199313
8.25477 1.57372 0.03409 0.007766 -0.006498 -0.218196
6.86892 3.97417 0.03428 0.008246 0.000330 -0.196759
5.48302 1.57377 0.03428 0.004553 -0.001939 -0.199965
4.09709 3.97418 0.03414 -0.000699 0.000542 -0.214016
12.41223 7.17444 2.30166 -0.004254 -0.020815 0.184787
11.02647 4.77426 2.30150 0.008487 -0.002919 0.173048
9.64058 7.17460 2.30199 0.002806 -0.004128 0.218480
13.79869 4.77424 2.30243 0.055115 -0.008537 0.255533
11.02626 9.57491 2.30164 -0.017549 -0.013026 0.182711
4.09715 2.37429 2.30219 0.010191 0.037296 0.239264
8.25485 9.57501 2.30137 0.018234 -0.004688 0.159612
12.41296 2.37432 2.30232 0.072078 0.037139 0.252561
8.25445 4.77435 2.30182 -0.020299 0.013696 0.196384
6.86870 7.17450 2.30189 -0.005987 -0.015640 0.207542
5.48256 4.77419 2.30261 -0.032833 -0.006539 0.271457
15.18401 7.17395 2.30204 0.007442 -0.064991 0.217564
9.64053 2.37381 2.30155 0.007406 -0.009764 0.177509
13.79813 9.57498 2.30169 0.002403 -0.005625 0.191783
6.86828 2.37412 2.30206 -0.053917 0.019363 0.218090
16.56983 9.57466 2.30175 0.006336 -0.036130 0.192860
5.47977 3.17055 4.57116 -0.004781 -0.001171 -0.026697
4.10032 5.56584 4.57544 -0.023565 0.032276 -0.120463
2.71851 3.17171 4.57248 0.072336 0.011112 0.119684
12.41092 5.56683 4.55668 0.001151 -0.001387 0.032678
6.87240 0.76904 4.55519 0.002788 0.008571 0.054195
11.02720 7.96777 4.55746 -0.000274 0.007534 0.036598
4.09645 0.76554 4.55646 0.009867 0.001132 0.033673
13.79936 7.96986 4.55392 0.004544 0.002116 0.032389
9.64005 5.56550 4.55911 -0.001302 -0.017514 0.053718
8.25721 3.16693 4.55339 0.016388 -0.015240 0.015250
6.86853 5.57071 4.56610 0.016927 -0.053789 0.019610
11.02768 3.16543 4.55541 -0.011829 0.014087 0.053911
8.25378 7.96844 4.55749 0.001110 0.019888 0.019326
1.32299 0.76877 4.55314 0.004742 -0.000934 0.048643
5.48142 7.96791 4.55928 0.007579 0.005892 0.040015
9.64193 0.76911 4.55880 -0.026907 0.008289 0.067375
6.89075 3.95122 6.84880 0.042327 -0.049564 0.083373
5.48738 1.54180 6.85416 -0.033973 0.042385 0.012099
4.08979 3.95011 6.89105 -0.016052 0.159585 -0.123659
8.25792 1.55561 6.86891 0.007163 0.089302 0.234094
5.48765 6.37879 6.86460 0.140872 0.113902 -0.337923
15.17940 8.76960 6.85810 0.036266 -0.047171 0.017313
13.78073 6.37204 6.85134 -0.011665 0.028989 -0.123377
12.41102 8.76074 6.86101 -0.003557 -0.004282 -0.029726
2.70537 1.54543 6.85561 0.012397 0.022646 0.021311
12.39842 3.95989 6.85817 0.029238 0.006097 0.009374
11.02712 1.55919 6.86391 0.005640 -0.004870 -0.043567
9.64813 3.95880 6.86946 -0.048726 0.003881 0.094856
9.64159 8.75646 6.86195 0.001225 -0.004841 -0.017367
8.26847 6.36377 6.87158 -0.064839 -0.001115 0.006751
6.87430 8.76513 6.85917 -0.026750 -0.042187 -0.001539
11.02476 6.36114 6.86461 -0.007966 0.002663 -0.027091
7.93482 3.32614 9.37399 -0.584910 1.947504 -0.610681
7.76150 5.25084 9.15939 2.460612 3.129353 -3.046558
5.46051 4.61385 9.41871 1.391695 -0.708562 0.336205
4.56073 5.76339 9.37893 -0.566269 0.942640 0.055771
7.40935 4.74670 9.83143 -3.550679 -4.532349 -4.382391
4.57857 4.83604 9.12411 -1.048465 -0.509731 0.069675
8.79622 3.95204 11.12897 7.739387 -1.423989 1.693323
6.33904 5.26230 11.49216 -0.080573 1.522423 2.368859
7.48943 4.31637 11.39899 -5.934962 -0.669160 3.294905
-----------------------------------------------------------------------------------
total drift: 0.000303 -0.000271 -0.001205
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -448.3421571382 eV
energy without entropy= -448.3408454144 energy(sigma->0) = -448.34171990
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 19.0 %
volume of typ 2: 0.6 %
volume of typ 3: 0.0 %
volume of typ 4: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.377 0.217 7.203 7.797
2 0.377 0.217 7.203 7.797
3 0.376 0.218 7.203 7.797
4 0.376 0.217 7.204 7.798
5 0.376 0.217 7.203 7.797
6 0.377 0.217 7.205 7.799
7 0.376 0.217 7.204 7.797
8 0.376 0.217 7.204 7.797
9 0.376 0.217 7.204 7.798
10 0.376 0.217 7.203 7.797
11 0.377 0.217 7.203 7.797
12 0.377 0.217 7.203 7.797
13 0.377 0.217 7.204 7.798
14 0.376 0.217 7.203 7.797
15 0.376 0.217 7.204 7.797
16 0.377 0.217 7.203 7.797
17 0.367 0.277 7.198 7.842
18 0.367 0.277 7.199 7.842
19 0.367 0.277 7.198 7.842
20 0.366 0.275 7.199 7.841
21 0.367 0.277 7.199 7.842
22 0.366 0.276 7.199 7.841
23 0.367 0.277 7.199 7.842
24 0.367 0.276 7.198 7.842
25 0.367 0.276 7.199 7.842
26 0.367 0.276 7.199 7.842
27 0.366 0.275 7.199 7.840
28 0.366 0.276 7.200 7.842
29 0.367 0.277 7.197 7.841
30 0.367 0.277 7.197 7.841
31 0.366 0.276 7.200 7.842
32 0.367 0.277 7.197 7.841
33 0.365 0.272 7.196 7.833
34 0.364 0.271 7.200 7.835
35 0.365 0.274 7.189 7.829
36 0.365 0.273 7.198 7.836
37 0.365 0.272 7.198 7.836
38 0.365 0.272 7.197 7.835
39 0.365 0.273 7.197 7.835
40 0.366 0.273 7.198 7.836
41 0.365 0.272 7.198 7.835
42 0.366 0.272 7.199 7.837
43 0.365 0.272 7.198 7.835
44 0.365 0.273 7.198 7.836
45 0.365 0.272 7.199 7.836
46 0.366 0.273 7.197 7.836
47 0.365 0.273 7.195 7.834
48 0.366 0.273 7.198 7.837
49 0.372 0.217 7.216 7.804
50 0.374 0.213 7.207 7.794
51 0.352 0.216 7.198 7.766
52 0.373 0.216 7.200 7.789
53 0.367 0.211 7.223 7.801
54 0.375 0.215 7.203 7.793
55 0.375 0.212 7.212 7.800
56 0.376 0.215 7.201 7.792
57 0.375 0.213 7.204 7.792
58 0.375 0.213 7.205 7.793
59 0.375 0.214 7.203 7.792
60 0.373 0.217 7.202 7.792
61 0.376 0.215 7.201 7.792
62 0.379 0.218 7.208 7.806
63 0.375 0.215 7.201 7.791
64 0.376 0.215 7.201 7.792
65 0.647 0.114 0.045 0.806
66 1.214 0.779 0.418 2.412
67 1.197 0.705 0.380 2.282
68 1.189 0.658 0.371 2.219
69 0.150 0.652 0.000 0.802
70 0.147 0.643 0.000 0.791
71 0.155 0.639 0.000 0.794
72 0.156 0.623 0.000 0.779
73 0.508 0.674 0.161 1.343
--------------------------------------------------
tot 29.07 21.18 462.25 512.50
magnetization (x)
# of ion s p d tot
------------------------------------------
1 -0.000 -0.000 0.000 0.000
2 -0.000 -0.000 0.000 0.000
3 0.000 -0.000 0.000 0.000
4 0.000 -0.000 0.000 0.000
5 0.000 -0.000 0.000 0.000
6 -0.000 -0.000 0.000 0.000
7 0.000 -0.000 0.000 0.000
8 0.000 0.000 0.000 0.000
9 0.000 -0.000 0.000 0.000
10 -0.000 -0.000 0.000 0.000
11 -0.000 -0.000 0.000 0.000
12 -0.000 -0.000 -0.000 -0.000
13 0.000 -0.000 0.000 0.000
14 -0.000 -0.000 -0.000 -0.000
15 0.000 -0.000 0.000 0.000
16 -0.000 -0.000 -0.000 -0.000
17 -0.000 -0.000 -0.000 -0.000
18 -0.000 -0.000 0.000 0.000
19 -0.000 -0.000 -0.000 -0.000
20 -0.000 -0.000 -0.000 -0.000
21 -0.000 -0.000 -0.000 -0.000
22 0.000 -0.000 0.000 0.000
23 0.000 -0.000 0.000 0.000
24 0.000 -0.000 0.000 0.000
25 0.000 0.000 -0.000 -0.000
26 0.000 -0.000 -0.000 -0.000
27 0.000 0.000 -0.000 -0.000
28 0.000 -0.000 0.000 0.000
29 0.000 0.000 0.000 0.000
30 -0.000 -0.000 0.000 0.000
31 0.000 0.000 -0.000 -0.000
32 0.000 -0.000 0.000 0.000
33 -0.000 -0.000 -0.000 -0.000
34 -0.000 0.000 -0.000 -0.000
35 -0.000 -0.000 0.000 0.000
36 -0.000 -0.000 -0.000 -0.000
37 0.000 -0.000 -0.000 -0.000
38 -0.000 -0.000 -0.000 -0.000
39 -0.000 -0.000 -0.000 -0.000
40 -0.000 -0.000 -0.000 -0.000
41 -0.000 -0.000 -0.000 -0.000
42 -0.000 -0.000 -0.000 -0.000
43 -0.000 -0.000 -0.000 -0.000
44 0.000 -0.000 0.000 0.000
45 -0.000 -0.000 -0.000 -0.000
46 -0.000 -0.000 0.000 0.000
47 0.000 -0.000 0.000 0.000
48 0.000 -0.000 0.000 0.000
49 0.000 0.000 0.000 0.000
50 0.000 0.000 -0.000 -0.000
51 0.000 -0.000 0.001 0.001
52 0.000 0.000 0.000 0.000
53 0.000 0.000 0.000 0.000
54 -0.000 0.000 -0.000 -0.000
55 0.000 -0.000 -0.000 -0.000
56 -0.000 -0.000 -0.000 -0.000
57 -0.000 -0.000 0.000 0.000
58 -0.000 0.000 0.000 0.000
59 -0.000 0.000 -0.000 -0.000
60 0.000 0.000 -0.000 -0.000
61 -0.000 -0.000 -0.000 -0.000
62 0.000 -0.000 -0.000 -0.000
63 -0.000 0.000 -0.000 -0.000
64 -0.000 -0.000 -0.000 -0.000
65 -0.001 -0.000 -0.000 -0.001
66 0.000 -0.000 -0.000 -0.000
67 -0.000 0.000 0.000 0.000
68 0.000 0.000 0.000 0.000
69 -0.000 -0.000 -0.000 -0.000
70 0.000 0.000 -0.000 0.000
71 0.000 0.000 -0.000 0.000
72 0.000 0.000 -0.000 0.000
73 0.000 0.000 0.000 0.000
--------------------------------------------------
tot -0.00 0.00 0.00 0.00
total amount of memory used by VASP MPI-rank0 106677. kBytes
=======================================================================
base : 30000. kBytes
nonl-proj : 14248. kBytes
fftplans : 13814. kBytes
grid : 16204. kBytes
one-center: 155. kBytes
wavefun : 32256. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 7003.062
User time (sec): 5440.011
System time (sec): 1563.050
Elapsed time (sec): 7008.106
Maximum memory used (kb): 214756.
Average memory used (kb): N/A
Minor page faults: 323071
Major page faults: 10
Voluntary context switches: 3441